MMsINC Database Search


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

MMsINC code: MMs02385816

Type: Neutral
Formula: C₆H₅ClN₂O₃

SMILES:

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

InChI:

InChI=1/C6H5ClN2O3/c7-3-1-4(8)6(10)2-5(3)9(11)12/h1-2,10H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5213 kcal/mol

Physical Properties
Molecular Weight: 188.57 g/mol	logS: -2.26833	SlogP: 1.536	Reactive groups: 0

Topological Properties
Globularity: 0.00751296	Sterimol/B1: 2.15972	Sterimol/B2: 2.23513	Sterimol/B3: 3.15924
Sterimol/B4: 5.20433	Sterimol/L: 10.0991

Surface and Volume Properties
Accessible surface: 325.749	Positive charged surface: 140.218	Negative charged surface: 185.531	Volume: 141.5
Hydrophobic surface: 150.426	Hydrophilic surface: 175.323

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.