MMsINC Database Search


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MMsINC code: MMs00095049

Type: Neutral
Formula: C₁₆H₁₂N₂O₂

SMILES:

Oc1ccc2c(cccc2)c1\C=N\c1ncccc1O

InChI:

InChI=1/C16H12N2O2/c19-14-8-7-11-4-1-2-5-12(11)13(14)10-18-16-15(20)6-3-9-17-16/h1-10,19-20H/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3474 kcal/mol

Physical Properties
Molecular Weight: 264.284 g/mol	logS: -3.51672	SlogP: 3.3966	Reactive groups: 0

Topological Properties
Globularity: 0.00301673	Sterimol/B1: 2.11218	Sterimol/B2: 2.29602	Sterimol/B3: 3.2142
Sterimol/B4: 6.8128	Sterimol/L: 14.5936

Surface and Volume Properties
Accessible surface: 487.102	Positive charged surface: 292.494	Negative charged surface: 183.537	Volume: 252.125
Hydrophobic surface: 383.303	Hydrophilic surface: 103.799

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.