MMsINC Database Search


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MMsINC code: MMs00096559

Type: Neutral
Formula: C₁₅H₁₂N₄O

SMILES:

O=C(N\N=C\c1c2c([nH]c1)cccc2)c1cccnc1

InChI:

InChI=1/C15H12N4O/c20-15(11-4-3-7-16-8-11)19-18-10-12-9-17-14-6-2-1-5-13(12)14/h1-10,17H,(H,19,20)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8182 kcal/mol

Physical Properties
Molecular Weight: 264.288 g/mol	logS: -2.56991	SlogP: 2.3268	Reactive groups: 0

Topological Properties
Globularity: 2.64087e-07	Sterimol/B1: 2.09912	Sterimol/B2: 2.10071	Sterimol/B3: 2.51927
Sterimol/B4: 7.1417	Sterimol/L: 16.7302

Surface and Volume Properties
Accessible surface: 499.192	Positive charged surface: 299.571	Negative charged surface: 193.777	Volume: 253.125
Hydrophobic surface: 362.035	Hydrophilic surface: 137.157

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