MMsINC Database Search


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MMsINC code: MMs00617910

Type: Neutral
Formula: C₁₃H₇Cl₂NO

SMILES:

Clc1ccccc1-c1oc2c(n1)cc(Cl)cc2

InChI:

InChI=1/C13H7Cl2NO/c14-8-5-6-12-11(7-8)16-13(17-12)9-3-1-2-4-10(9)15/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1463 kcal/mol

Physical Properties
Molecular Weight: 264.111 g/mol	logS: -6.16913	SlogP: 4.8016	Reactive groups: 0

Topological Properties
Globularity: 1.66391e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09946	Sterimol/B3: 2.67407
Sterimol/B4: 5.98707	Sterimol/L: 14.8318

Surface and Volume Properties
Accessible surface: 445.464	Positive charged surface: 182.361	Negative charged surface: 263.102	Volume: 223.375
Hydrophobic surface: 414.701	Hydrophilic surface: 30.763

Pharmacophoric Properties
Hydrogen bond donors: 0	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.