MMsINC Database Search


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

MMsINC code: MMs03561627

Type: Ionized
Formula: C₁₃H₁₃N₂O₃-

SMILES:

O=C([O-])CC\C=C(/NO)\c1c2c([nH]c1)cccc2

InChI:

InChI=1/C13H14N2O3/c16-13(17)7-3-6-12(15-18)10-8-14-11-5-2-1-4-9(10)11/h1-2,4-6,8,14-15,18H,3,7H2,(H,16,17)/p-1/b12-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5901 kcal/mol

Physical Properties
Molecular Weight: 245.258 g/mol	logS: -1.73459	SlogP: 1.0177	Reactive groups: 0

Topological Properties
Globularity: 0.276729	Sterimol/B1: 2.28373	Sterimol/B2: 4.02146	Sterimol/B3: 5.36234
Sterimol/B4: 6.70598	Sterimol/L: 10.9085

Surface and Volume Properties
Accessible surface: 465.297	Positive charged surface: 253.693	Negative charged surface: 208.978	Volume: 231.75
Hydrophobic surface: 237.358	Hydrophilic surface: 227.939

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs03561626
PUBCHEM-ZINC06140338