NANT   

GtoPdb Ligand ID: 10622

Synonyms: nNOS inhibitor I
Compound class: Synthetic organic
Comment: Cell-permeable, selective inhibitor of nNOS (Neuronal Nitric Oxide Synthase). Tris(trifluoroacetate) salt is used in assays (information available here: https://pubchem.ncbi.nlm.nih.gov/compound/71311606).
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 5
Rotatable bonds 10
Topological polar surface area 157.62
Molecular weight 247.18
XLogP -1
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES NCCNC[C@H](CCCN=C(N[N+](=O)[O-])N)N
Isomeric SMILES NCCNC[C@H](CCCN=C(N[N+](=O)[O-])N)N
InChI InChI=1S/C8H21N7O2/c9-3-5-12-6-7(10)2-1-4-13-8(11)14-15(16)17/h7,12H,1-6,9-10H2,(H3,11,13,14)/t7-/m0/s1
InChI Key RMSWBHUVFNFNIZ-ZETCQYMHSA-N
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Molecular structure representations generated using Open Babel