MMsINC Database Search


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

MMsINC code: MMs02994816

Type: Neutral
Formula: C₁₄H₁₀ClN₃O₅

SMILES:

Clc1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2C)cc1

InChI:

InChI=1/C14H10ClN3O5/c1-8-12(6-11(17(20)21)7-13(8)18(22)23)14(19)16-10-4-2-9(15)3-5-10/h2-7H,1H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.509 kcal/mol

Physical Properties
Molecular Weight: 335.703 g/mol	logS: -5.83009	SlogP: 3.71712	Reactive groups: 0

Topological Properties
Globularity: 0.0316853	Sterimol/B1: 2.30445	Sterimol/B2: 2.51452	Sterimol/B3: 3.24546
Sterimol/B4: 8.15949	Sterimol/L: 16.453

Surface and Volume Properties
Accessible surface: 518.86	Positive charged surface: 184.477	Negative charged surface: 334.383	Volume: 268.875
Hydrophobic surface: 339.03	Hydrophilic surface: 179.83

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.