MMsINC Database Search


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MMsINC code: MMs03648737

Type: Neutral
Formula: C₁₅H₁₂N₂O

SMILES:

O=Cc1c2cc(ccc2[nH]c1-c1cccnc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6519 kcal/mol

Physical Properties
Molecular Weight: 236.274 g/mol	logS: -3.29185	SlogP: 3.35082	Reactive groups: 1

Topological Properties
Globularity: 0.0261386	Sterimol/B1: 2.52762	Sterimol/B2: 3.07071	Sterimol/B3: 3.88072
Sterimol/B4: 5.0086	Sterimol/L: 14.9221

Surface and Volume Properties
Accessible surface: 451.418	Positive charged surface: 279.735	Negative charged surface: 166.055	Volume: 232.625
Hydrophobic surface: 366.529	Hydrophilic surface: 84.889

Pharmacophoric Properties
Hydrogen bond donors: 1	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.