MMsINC Database Search


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

MMsINC code: MMs01612138

Type: Neutral
Formula: C₁₄H₁₂ClN₃O₅

SMILES:

Clc1ccc(nc1)NC(=O)COc1ccc(OC)cc1[N+](=O)[O-]

InChI:

InChI=1/C14H12ClN3O5/c1-22-10-3-4-12(11(6-10)18(20)21)23-8-14(19)17-13-5-2-9(15)7-16-13/h2-7H,8H2,1H3,(H,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.799 kcal/mol

Physical Properties
Molecular Weight: 337.719 g/mol	logS: -4.05971	SlogP: 2.6693	Reactive groups: 0

Topological Properties
Globularity: 0.00479494	Sterimol/B1: 2.36382	Sterimol/B2: 2.51769	Sterimol/B3: 2.58975
Sterimol/B4: 7.20606	Sterimol/L: 19.3253

Surface and Volume Properties
Accessible surface: 560.007	Positive charged surface: 310.656	Negative charged surface: 249.351	Volume: 278.125
Hydrophobic surface: 410.906	Hydrophilic surface: 149.101

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.