MMsINC Database Search


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

MMsINC code: MMs02430925

Type: Neutral
Formula: C₁₃H₁₁NO₂

SMILES:

Oc1ccc(cc1)\C(=N/O)\c1ccccc1

InChI:

InChI=1/C13H11NO2/c15-12-8-6-11(7-9-12)13(14-16)10-4-2-1-3-5-10/h1-9,15-16H/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9856 kcal/mol

Physical Properties
Molecular Weight: 213.236 g/mol	logS: -2.91096	SlogP: 2.6188	Reactive groups: 0

Topological Properties
Globularity: 0.0485595	Sterimol/B1: 2.78845	Sterimol/B2: 2.79001	Sterimol/B3: 2.81586
Sterimol/B4: 6.63379	Sterimol/L: 12.7302

Surface and Volume Properties
Accessible surface: 424.316	Positive charged surface: 240.769	Negative charged surface: 183.547	Volume: 207.25
Hydrophobic surface: 304.775	Hydrophilic surface: 119.541

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.