MMsINC Database Search


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

MMsINC code: MMs02406781

Type: Neutral
Formula: C₇H₆ClN₃O₃

SMILES:

Clc1cc([N+](=O)[O-])c(NC(=O)N)cc1

InChI:

InChI=1/C7H6ClN3O3/c8-4-1-2-5(10-7(9)12)6(3-4)11(13)14/h1-3H,(H3,9,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2896 kcal/mol

Physical Properties
Molecular Weight: 215.596 g/mol	logS: -3.0587	SlogP: 1.7388	Reactive groups: 0

Topological Properties
Globularity: 0.0114313	Sterimol/B1: 2.16093	Sterimol/B2: 2.52643	Sterimol/B3: 2.55889
Sterimol/B4: 6.77206	Sterimol/L: 11.9853

Surface and Volume Properties
Accessible surface: 363.679	Positive charged surface: 148.852	Negative charged surface: 214.827	Volume: 163.5
Hydrophobic surface: 176.765	Hydrophilic surface: 186.914

Pharmacophoric Properties
Hydrogen bond donors: 2	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.