MMsINC Database Search


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MMsINC code: MMs02670202

Type: Neutral
Formula: C₁₆H₁₂N₂O

SMILES:

Oc1ccccc1\C=N\c1nccc2c1cccc2

InChI:

InChI=1/C16H12N2O/c19-15-8-4-2-6-13(15)11-18-16-14-7-3-1-5-12(14)9-10-17-16/h1-11,19H/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6146 kcal/mol

Physical Properties
Molecular Weight: 248.285 g/mol	logS: -3.87867	SlogP: 3.691	Reactive groups: 0

Topological Properties
Globularity: 0.00174923	Sterimol/B1: 2.11959	Sterimol/B2: 2.16626	Sterimol/B3: 3.15914
Sterimol/B4: 6.85525	Sterimol/L: 14.7512

Surface and Volume Properties
Accessible surface: 471.705	Positive charged surface: 281.852	Negative charged surface: 178.782	Volume: 243.875
Hydrophobic surface: 410.928	Hydrophilic surface: 60.777

Pharmacophoric Properties
Hydrogen bond donors: 1	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.