MMsINC Database Search


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MMsINC code: MMs02347197

Type: Neutral
Formula: C₆H₃ClN₂O₆

SMILES:

Clc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1O

InChI:

InChI=1/C6H3ClN2O6/c7-2-1-3(8(12)13)6(11)4(5(2)10)9(14)15/h1,10-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4406 kcal/mol

Physical Properties
Molecular Weight: 234.551 g/mol	logS: -2.97573	SlogP: 1.5676	Reactive groups: 0

Topological Properties
Globularity: 0.0481894	Sterimol/B1: 2.69525	Sterimol/B2: 3.03356	Sterimol/B3: 4.10681
Sterimol/B4: 5.40385	Sterimol/L: 9.85815

Surface and Volume Properties
Accessible surface: 360.282	Positive charged surface: 101.525	Negative charged surface: 258.757	Volume: 157.5
Hydrophobic surface: 127.095	Hydrophilic surface: 233.187

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.