MMsINC Database Search


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MMsINC code: MMs00095807

Type: Neutral
Formula: C₁₃H₇Cl₂NO

SMILES:

Clc1cc(Cl)ccc1-c1oc2c(n1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8255 kcal/mol

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

Topological Properties
Globularity: 5.73157e-07	Sterimol/B1: 2.09789	Sterimol/B2: 2.10197	Sterimol/B3: 4.05398
Sterimol/B4: 4.65825	Sterimol/L: 14.913

Surface and Volume Properties
Accessible surface: 449.083	Positive charged surface: 183.88	Negative charged surface: 265.204	Volume: 222.875
Hydrophobic surface: 417.867	Hydrophilic surface: 31.216

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.