MMsINC Database Search


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MMsINC code: MMs02141971

Type: Neutral
Formula: C₁₆H₁₂N₂O

SMILES:

O=C(Nc1nc2c(cc1)cccc2)c1ccccc1

InChI:

InChI=1/C16H12N2O/c19-16(13-7-2-1-3-8-13)18-15-11-10-12-6-4-5-9-14(12)17-15/h1-11H,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0686 kcal/mol

Physical Properties
Molecular Weight: 248.285 g/mol	logS: -4.25467	SlogP: 3.4871	Reactive groups: 0

Topological Properties
Globularity: 0.000399379	Sterimol/B1: 2.097	Sterimol/B2: 2.2552	Sterimol/B3: 4.04475
Sterimol/B4: 4.59547	Sterimol/L: 16.1809

Surface and Volume Properties
Accessible surface: 475.101	Positive charged surface: 252.054	Negative charged surface: 217.481	Volume: 242.25
Hydrophobic surface: 417.398	Hydrophilic surface: 57.703

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.