MMsINC Database Search


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

MMsINC code: MMs02927057

Type: Neutral
Formula: C₁₃H₁₄N₂O₄

SMILES:

OC(=O)\C=C\C(=O)NNC(=O)CCc1ccccc1

InChI:

InChI=1/C13H14N2O4/c16-11(7-6-10-4-2-1-3-5-10)14-15-12(17)8-9-13(18)19/h1-5,8-9H,6-7H2,(H,14,16)(H,15,17)(H,18,19)/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9848 kcal/mol

Physical Properties
Molecular Weight: 262.265 g/mol	logS: -2.26055	SlogP: 0.40737	Reactive groups: 0

Topological Properties
Globularity: 0.0358076	Sterimol/B1: 2.68653	Sterimol/B2: 3.61545	Sterimol/B3: 3.63926
Sterimol/B4: 4.21924	Sterimol/L: 19.3011

Surface and Volume Properties
Accessible surface: 523.2	Positive charged surface: 288.512	Negative charged surface: 234.688	Volume: 244.25
Hydrophobic surface: 306.284	Hydrophilic surface: 216.916

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs02927058
PUBCHEM-ZINC02789391