MMsINC Database Search


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

MMsINC code: MMs01013977

Type: Ionized
Formula: C₁₃H₉N₂O₂-

SMILES:

O=C([O-])c1[nH]c2c(cccc2)c1-n1cccc1

InChI:

InChI=1/C13H10N2O2/c16-13(17)11-12(15-7-3-4-8-15)9-5-1-2-6-10(9)14-11/h1-8,14H,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8424 kcal/mol

Physical Properties
Molecular Weight: 225.227 g/mol	logS: -2.21864	SlogP: 1.3221	Reactive groups: 0

Topological Properties
Globularity: 0.0232613	Sterimol/B1: 2.44048	Sterimol/B2: 2.52207	Sterimol/B3: 2.80919
Sterimol/B4: 7.75481	Sterimol/L: 12.5231

Surface and Volume Properties
Accessible surface: 415.6	Positive charged surface: 182.711	Negative charged surface: 227.885	Volume: 209.75
Hydrophobic surface: 282.74	Hydrophilic surface: 132.86

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs01013976
CHEMDIV-ZINC06751093