MMsINC Database Search


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MMsINC code: MMs02626042

Type: Neutral
Formula: C₁₅H₁₀N₄O

SMILES:

O=C1N(c2ncccc2-c2nc[nH]c12)c1ccccc1

InChI:

InChI=1/C15H10N4O/c20-15-13-12(17-9-18-13)11-7-4-8-16-14(11)19(15)10-5-2-1-3-6-10/h1-9H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.567 kcal/mol

Physical Properties
Molecular Weight: 262.272 g/mol	logS: -3.63268	SlogP: 2.7636	Reactive groups: 0

Topological Properties
Globularity: 0.0986328	Sterimol/B1: 3.62264	Sterimol/B2: 3.62396	Sterimol/B3: 4.44098
Sterimol/B4: 6.12978	Sterimol/L: 13.3806

Surface and Volume Properties
Accessible surface: 468.207	Positive charged surface: 306.092	Negative charged surface: 162.115	Volume: 240.125
Hydrophobic surface: 377.838	Hydrophilic surface: 90.369

Pharmacophoric Properties
Hydrogen bond donors: 2	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.