MMsINC Database Search


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MMsINC code: MMs02218990

Type: Neutral
Formula: C₆H₃ClN₂O₅

SMILES:

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

InChI:

InChI=1/C6H3ClN2O5/c7-4-1-3(8(11)12)2-5(6(4)10)9(13)14/h1-2,10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1196 kcal/mol

Physical Properties
Molecular Weight: 218.552 g/mol	logS: -3.33768	SlogP: 1.862	Reactive groups: 0

Topological Properties
Globularity: 0.00834517	Sterimol/B1: 2.10923	Sterimol/B2: 2.19905	Sterimol/B3: 3.55366
Sterimol/B4: 6.45637	Sterimol/L: 10.5396

Surface and Volume Properties
Accessible surface: 349.696	Positive charged surface: 90.9992	Negative charged surface: 258.697	Volume: 151.875
Hydrophobic surface: 151.394	Hydrophilic surface: 198.302

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

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Ions/Tautomers related molecules: no related molecules available.