MMsINC Database Search


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MMsINC code: MMs02660330

Type: Neutral
Formula: C₁₅H₁₂N₂O

SMILES:

O(c1ccccc1)c1nc(nc2c1cccc2)C

InChI:

InChI=1/C15H12N2O/c1-11-16-14-10-6-5-9-13(14)15(17-11)18-12-7-3-2-4-8-12/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2383 kcal/mol

Physical Properties
Molecular Weight: 236.274 g/mol	logS: -4.22068	SlogP: 3.73052	Reactive groups: 0

Topological Properties
Globularity: 0.0799055	Sterimol/B1: 2.08942	Sterimol/B2: 3.20373	Sterimol/B3: 3.88103
Sterimol/B4: 7.84436	Sterimol/L: 14.1295

Surface and Volume Properties
Accessible surface: 467.097	Positive charged surface: 271.763	Negative charged surface: 190.283	Volume: 235.5
Hydrophobic surface: 432.907	Hydrophilic surface: 34.19

Pharmacophoric Properties
Hydrogen bond donors: 0	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.