MMsINC Database Search


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MMsINC code: MMs01732920

Type: Neutral
Formula: C₁₆H₁₂N₂O

SMILES:

Oc1ccc2c(cccc2)c1\C=N\c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6918 kcal/mol

Physical Properties
Molecular Weight: 248.285 g/mol	logS: -3.56741	SlogP: 3.691	Reactive groups: 0

Topological Properties
Globularity: 0.0260948	Sterimol/B1: 2.5939	Sterimol/B2: 3.16794	Sterimol/B3: 3.21992
Sterimol/B4: 6.87984	Sterimol/L: 14.6433

Surface and Volume Properties
Accessible surface: 479.364	Positive charged surface: 292.064	Negative charged surface: 176.229	Volume: 246.125
Hydrophobic surface: 414.741	Hydrophilic surface: 64.623

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.