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MMsINC code: MMs03795509

Type: Ionized
Formula: C₁₆H₁₄N₅O-

SMILES:

O=C(Nc1ccccc1)C(Cc1ccccc1)c1nnn[n-]1

InChI:

InChI=1/C16H15N5O/c22-16(17-13-9-5-2-6-10-13)14(15-18-20-21-19-15)11-12-7-3-1-4-8-12/h1-10,14H,11H2,(H2,17,18,19,20,21,22)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2863 kcal/mol

Physical Properties
Molecular Weight: 292.322 g/mol	logS: -2.92706	SlogP: 1.79377	Reactive groups: 0

Topological Properties
Globularity: 0.0661134	Sterimol/B1: 2.74609	Sterimol/B2: 3.45083	Sterimol/B3: 4.24114
Sterimol/B4: 5.79198	Sterimol/L: 16.6519

Surface and Volume Properties
Accessible surface: 532.164	Positive charged surface: 240.957	Negative charged surface: 291.207	Volume: 280.625
Hydrophobic surface: 406.244	Hydrophilic surface: 125.92

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	Basic groups: 0
Chiral centers: 1

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:

MMs03795508
PUBCHEM-ZINC06557630