MMsINC Database Search


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MMsINC code: MMs03234202

Type: Neutral
Formula: C₁₆H₁₂N₂O

SMILES:

Oc1ccccc1\C=N\c1c2ncccc2ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0865 kcal/mol

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

Topological Properties
Globularity: 0.0484604	Sterimol/B1: 2.20182	Sterimol/B2: 4.25046	Sterimol/B3: 4.42897
Sterimol/B4: 5.42977	Sterimol/L: 14.7762

Surface and Volume Properties
Accessible surface: 480.186	Positive charged surface: 301.399	Negative charged surface: 174.081	Volume: 246
Hydrophobic surface: 414.685	Hydrophilic surface: 65.501

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.