MMsINC Database Search


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MMsINC code: MMs02818887

Type: Neutral
Formula: C₁₆H₁₂N₂O

SMILES:

Oc1ccccc1\C=N\c1cc2c(nc1)cccc2

InChI:

InChI=1/C16H12N2O/c19-16-8-4-2-6-13(16)10-17-14-9-12-5-1-3-7-15(12)18-11-14/h1-11,19H/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3935 kcal/mol

Physical Properties
Molecular Weight: 248.285 g/mol	logS: -3.53621	SlogP: 3.691	Reactive groups: 0

Topological Properties
Globularity: 0.0200109	Sterimol/B1: 2.23921	Sterimol/B2: 2.8723	Sterimol/B3: 3.28377
Sterimol/B4: 4.67047	Sterimol/L: 16.3555

Surface and Volume Properties
Accessible surface: 484.3	Positive charged surface: 281.394	Negative charged surface: 197.37	Volume: 244.125
Hydrophobic surface: 412.911	Hydrophilic surface: 71.389

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.