MMsINC Database Search


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

MMsINC code: MMs00074064

Type: Neutral
Formula: C₁₃H₁₀N₂O₃

SMILES:

Oc1ccc(\N=C\c2ccccc2[N+](=O)[O-])cc1

InChI:

InChI=1/C13H10N2O3/c16-12-7-5-11(6-8-12)14-9-10-3-1-2-4-13(10)15(17)18/h1-9,16H/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9209 kcal/mol

Physical Properties
Molecular Weight: 242.234 g/mol	logS: -3.7379	SlogP: 3.051	Reactive groups: 0

Topological Properties
Globularity: 0.0228275	Sterimol/B1: 2.36212	Sterimol/B2: 2.49303	Sterimol/B3: 3.04947
Sterimol/B4: 6.68576	Sterimol/L: 14.7485

Surface and Volume Properties
Accessible surface: 453.819	Positive charged surface: 225.792	Negative charged surface: 228.027	Volume: 220.25
Hydrophobic surface: 318.045	Hydrophilic surface: 135.774

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.