MMsINC Database Search


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MMsINC code: MMs03265594

Type: Neutral
Formula: C₁₅H₁₂N₂O

SMILES:

O=C(C)c1cc2[nH]c(nc2cc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7047 kcal/mol

Physical Properties
Molecular Weight: 236.274 g/mol	logS: -4.80251	SlogP: 3.4325	Reactive groups: 0

Topological Properties
Globularity: 0.00335337	Sterimol/B1: 2.37445	Sterimol/B2: 2.37566	Sterimol/B3: 3.81267
Sterimol/B4: 4.32556	Sterimol/L: 16.2658

Surface and Volume Properties
Accessible surface: 462.603	Positive charged surface: 251.873	Negative charged surface: 210.73	Volume: 235.625
Hydrophobic surface: 388.188	Hydrophilic surface: 74.415

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.