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MMsINC code: MMs01989325

Type: Tautomer
Formula: C₁₄H₁₃N₃

SMILES:

n12cc(nc1C=CC=C2C)-c1ccc(N)cc1

InChI:

InChI=1/C14H13N3/c1-10-3-2-4-14-16-13(9-17(10)14)11-5-7-12(15)8-6-11/h2-9H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4002 kcal/mol

Physical Properties
Molecular Weight: 223.279 g/mol	logS: -3.03794	SlogP: 3.0199	Reactive groups: 0

Topological Properties
Globularity: 0.00406832	Sterimol/B1: 1.969	Sterimol/B2: 2.37256	Sterimol/B3: 2.37753
Sterimol/B4: 6.79725	Sterimol/L: 14.5322

Surface and Volume Properties
Accessible surface: 452.944	Positive charged surface: 261.101	Negative charged surface: 191.843	Volume: 227.25
Hydrophobic surface: 365.523	Hydrophilic surface: 87.421

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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:

MMs01989324
IFLAB-ZINC02455788