MMsINC Database Search


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MMsINC code: MMs03420859

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)=117.818 kcal/mol

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

Topological Properties
Globularity: 0.328818	Sterimol/B1: 2.56176	Sterimol/B2: 2.77621	Sterimol/B3: 5.20725
Sterimol/B4: 7.95417	Sterimol/L: 11.1021

Surface and Volume Properties
Accessible surface: 451.951	Positive charged surface: 286.29	Negative charged surface: 160.543	Volume: 248.125
Hydrophobic surface: 326.975	Hydrophilic surface: 124.976

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.