MMsINC Database Search


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MMsINC code: MMs02273482

Type: Neutral
Formula: C₇H₅ClN₂O₅

SMILES:

Clc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1C

InChI:

InChI=1/C7H5ClN2O5/c1-3-4(8)2-5(9(12)13)7(11)6(3)10(14)15/h2,11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.966 kcal/mol

Physical Properties
Molecular Weight: 232.579 g/mol	logS: -3.49815	SlogP: 2.17042	Reactive groups: 0

Topological Properties
Globularity: 0.0473391	Sterimol/B1: 2.72946	Sterimol/B2: 2.99812	Sterimol/B3: 4.64368
Sterimol/B4: 4.92714	Sterimol/L: 10.2005

Surface and Volume Properties
Accessible surface: 367.367	Positive charged surface: 107.825	Negative charged surface: 259.542	Volume: 167.875
Hydrophobic surface: 178.713	Hydrophilic surface: 188.654

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.