MMsINC Database Search


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MMsINC code: MMs02202901

Type: Neutral
Formula: C₆H₃ClN₂O₅

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6671 kcal/mol

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

Topological Properties
Globularity: 0.0080335	Sterimol/B1: 2.10602	Sterimol/B2: 2.2068	Sterimol/B3: 3.37231
Sterimol/B4: 5.30396	Sterimol/L: 10.6319

Surface and Volume Properties
Accessible surface: 343.509	Positive charged surface: 98.3987	Negative charged surface: 245.11	Volume: 149.25
Hydrophobic surface: 149.703	Hydrophilic surface: 193.806

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.