MMsINC Database Search


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MMsINC code: MMs00504240

Type: Neutral
Formula: C₁₅H₁₂N₄O

SMILES:

O=C(Nc1nc(ccc1)C)c1cc2nccnc2cc1

InChI:

InChI=1/C15H12N4O/c1-10-3-2-4-14(18-10)19-15(20)11-5-6-12-13(9-11)17-8-7-16-12/h2-9H,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6458 kcal/mol

Physical Properties
Molecular Weight: 264.288 g/mol	logS: -2.02058	SlogP: 2.58552	Reactive groups: 0

Topological Properties
Globularity: 0.00331782	Sterimol/B1: 2.12529	Sterimol/B2: 2.20367	Sterimol/B3: 2.51422
Sterimol/B4: 6.50117	Sterimol/L: 16.3449

Surface and Volume Properties
Accessible surface: 492.049	Positive charged surface: 316.485	Negative charged surface: 175.564	Volume: 248.5
Hydrophobic surface: 397.694	Hydrophilic surface: 94.355

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.