MMsINC Database Search


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MMsINC code: MMs01288977

Type: Neutral
Formula: C₁₂H₇Cl₂NO₃

SMILES:

Clc1ccccc1Oc1ccc(Cl)cc1[N+](=O)[O-]

InChI:

InChI=1/C12H7Cl2NO3/c13-8-5-6-12(10(7-8)15(16)17)18-11-4-2-1-3-9(11)14/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0207 kcal/mol

Physical Properties
Molecular Weight: 284.098 g/mol	logS: -5.4264	SlogP: 4.6939	Reactive groups: 0

Topological Properties
Globularity: 0.134586	Sterimol/B1: 2.47747	Sterimol/B2: 4.72302	Sterimol/B3: 4.77333
Sterimol/B4: 5.8323	Sterimol/L: 12.8184

Surface and Volume Properties
Accessible surface: 448.084	Positive charged surface: 148.335	Negative charged surface: 299.749	Volume: 226.875
Hydrophobic surface: 370.291	Hydrophilic surface: 77.793

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.