MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00255502

Type: Neutral
Formula: C₁₄H₁₂N₂O₂

SMILES:

Oc1ccc(cc1)\C=N\N=C\c1ccc(O)cc1

InChI:

InChI=1/C14H12N2O2/c17-13-5-1-11(2-6-13)9-15-16-10-12-3-7-14(18)8-4-12/h1-10,17-18H/b15-9+,16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2165 kcal/mol

Physical Properties
Molecular Weight: 240.262 g/mol	logS: -2.769	SlogP: 2.5508	Reactive groups: 0

Topological Properties
Globularity: 0.0023824	Sterimol/B1: 2.09718	Sterimol/B2: 2.19209	Sterimol/B3: 2.52555
Sterimol/B4: 5.35398	Sterimol/L: 17.4857

Surface and Volume Properties
Accessible surface: 491.841	Positive charged surface: 304.251	Negative charged surface: 187.59	Volume: 234.625
Hydrophobic surface: 340.104	Hydrophilic surface: 151.737

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.