MMsINC Database Search


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

MMsINC code: MMs03561626

Type: Neutral
Formula: C₁₃H₁₄N₂O₃

SMILES:

OC(=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)/b12-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8934 kcal/mol

Physical Properties
Molecular Weight: 246.266 g/mol	logS: -1.47414	SlogP: 2.3524	Reactive groups: 0

Topological Properties
Globularity: 0.219172	Sterimol/B1: 2.4321	Sterimol/B2: 4.1783	Sterimol/B3: 5.88757
Sterimol/B4: 6.3043	Sterimol/L: 12.615

Surface and Volume Properties
Accessible surface: 470.674	Positive charged surface: 285.259	Negative charged surface: 182.325	Volume: 229
Hydrophobic surface: 246.644	Hydrophilic surface: 224.03

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs03561627
PUBCHEM-ZINC06140338