MMsINC Database Search


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MMsINC code: MMs02142833

Type: Neutral
Formula: C₁₅H₁₂N₂O

SMILES:

O=C(Nc1cc2c([nH]cc2)cc1)c1ccccc1

InChI:

InChI=1/C15H12N2O/c18-15(11-4-2-1-3-5-11)17-13-6-7-14-12(10-13)8-9-16-14/h1-10,16H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7516 kcal/mol

Physical Properties
Molecular Weight: 236.274 g/mol	logS: -3.64477	SlogP: 3.4202	Reactive groups: 0

Topological Properties
Globularity: 0.015427	Sterimol/B1: 2.45034	Sterimol/B2: 2.75685	Sterimol/B3: 4.06787
Sterimol/B4: 4.33966	Sterimol/L: 15.5403

Surface and Volume Properties
Accessible surface: 461.712	Positive charged surface: 245.394	Negative charged surface: 210.279	Volume: 232
Hydrophobic surface: 371.46	Hydrophilic surface: 90.252

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.