MMsINC Database Search


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

MMsINC code: MMs01001621

Type: Ionized
Formula: C₁₃H₉N₂O₂-

SMILES:

O=C([O-])c1[nH]c2c(c1)ccc1c2nc(cc1)C

InChI:

InChI=1/C13H10N2O2/c1-7-2-3-8-4-5-9-6-10(13(16)17)15-12(9)11(8)14-7/h2-6,15H,1H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.642 kcal/mol

Physical Properties
Molecular Weight: 225.227 g/mol	logS: -2.95948	SlogP: 1.38802	Reactive groups: 0

Topological Properties
Globularity: 0.00758723	Sterimol/B1: 2.3768	Sterimol/B2: 2.37742	Sterimol/B3: 2.85346
Sterimol/B4: 7.09493	Sterimol/L: 12.7826

Surface and Volume Properties
Accessible surface: 421.506	Positive charged surface: 210.474	Negative charged surface: 200.666	Volume: 207.5
Hydrophobic surface: 293.12	Hydrophilic surface: 128.386

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs01001620
CHEMDIV-ZINC06721955