MMsINC Database Search


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MMsINC code: MMs00112739

Type: Neutral
Formula: C₁₆H₁₄N₄O

SMILES:

O=C(Nc1ccccc1)N\N=C\c1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H14N4O/c21-16(19-13-6-2-1-3-7-13)20-18-11-12-10-17-15-9-5-4-8-14(12)15/h1-11,17H,(H2,19,20,21)/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7909 kcal/mol

Physical Properties
Molecular Weight: 278.315 g/mol	logS: -3.72523	SlogP: 3.3235	Reactive groups: 0

Topological Properties
Globularity: 0.0122386	Sterimol/B1: 2.65389	Sterimol/B2: 2.70614	Sterimol/B3: 4.12977
Sterimol/B4: 5.92647	Sterimol/L: 15.5224

Surface and Volume Properties
Accessible surface: 518.619	Positive charged surface: 286.546	Negative charged surface: 226.943	Volume: 269.375
Hydrophobic surface: 376.68	Hydrophilic surface: 141.939

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.