MMsINC Database Search


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MMsINC code: MMs02648118

Type: Neutral
Formula: C₁₆H₁₂N₂O

SMILES:

Oc1cc(ccc1)\C=N\c1cc2c(nccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5405 kcal/mol

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

Topological Properties
Globularity: 0.0206736	Sterimol/B1: 2.2214	Sterimol/B2: 2.42477	Sterimol/B3: 3.41522
Sterimol/B4: 5.8448	Sterimol/L: 16.2256

Surface and Volume Properties
Accessible surface: 487.751	Positive charged surface: 292.425	Negative charged surface: 190.463	Volume: 245.625
Hydrophobic surface: 400.009	Hydrophilic surface: 87.742

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.