MMsINC Database Search


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

MMsINC code: MMs01289425

Type: Neutral
Formula: C₁₃H₁₀N₂O₄

SMILES:

OC(=O)c1ccccc1NC(=O)c1ccc[n+]([O-])c1

InChI:

InChI=1/C13H10N2O4/c16-12(9-4-3-7-15(19)8-9)14-11-6-2-1-5-10(11)13(17)18/h1-8H,(H,14,16)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3674 kcal/mol

Physical Properties
Molecular Weight: 258.233 g/mol	logS: -2.39942	SlogP: 1.2705	Reactive groups: 0

Topological Properties
Globularity: 0.0209124	Sterimol/B1: 2.61066	Sterimol/B2: 2.68087	Sterimol/B3: 3.48501
Sterimol/B4: 6.19731	Sterimol/L: 14.0505

Surface and Volume Properties
Accessible surface: 453.756	Positive charged surface: 220.705	Negative charged surface: 233.051	Volume: 226.25
Hydrophobic surface: 296.12	Hydrophilic surface: 157.636

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01289426
ENAMINE-ZINC03066101