MMsINC Database Search


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MMsINC code: MMs02812794

Type: Neutral
Formula: C₁₅H₁₂N₂O

SMILES:

O=Cc1n(ccc1)-c1cc(nc2c1cccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5176 kcal/mol

Physical Properties
Molecular Weight: 236.274 g/mol	logS: -2.60693	SlogP: 3.14642	Reactive groups: 1

Topological Properties
Globularity: 0.155368	Sterimol/B1: 2.31766	Sterimol/B2: 3.88817	Sterimol/B3: 3.96658
Sterimol/B4: 8.36726	Sterimol/L: 11.3548

Surface and Volume Properties
Accessible surface: 450.649	Positive charged surface: 249.817	Negative charged surface: 198.176	Volume: 233.875
Hydrophobic surface: 362.822	Hydrophilic surface: 87.827

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.