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APOLLO-ZINC00157924

MMsINC code: MMs00044676

Type: Tautomer
Formula: C₉H₉N₂+

SMILES:

[nH+]1c2c(ccc1N)cccc2

InChI:

InChI=1/C9H8N2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H2,10,11)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3002 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 145.185 g/mol	logS: -1.98117	SlogP: 1.2361	Reactive groups: 0

Topological Properties
Globularity: 9.21439e-09	Sterimol/B1: 2.097	Sterimol/B2: 2.09756	Sterimol/B3: 3.96206
Sterimol/B4: 4.36234	Sterimol/L: 10.8777

Surface and Volume Properties
Accessible surface: 332.152	Positive charged surface: 206.11	Negative charged surface: 120.506	Volume: 151.625
Hydrophobic surface: 230.621	Hydrophilic surface: 101.531

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00044675
APOLLO-ZINC00157924