MMsINC Database Search


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MMsINC code: MMs02270855

Type: Neutral
Formula: C₁₀H₁₂Cl₂N₂O

SMILES:

Clc1c(cccc1NC(=O)NCCCl)C

InChI:

InChI=1/C10H12Cl2N2O/c1-7-3-2-4-8(9(7)12)14-10(15)13-6-5-11/h2-4H,5-6H2,1H3,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1872 kcal/mol

Physical Properties
Molecular Weight: 247.125 g/mol	logS: -3.08823	SlogP: 3.00872	Reactive groups: 1

Topological Properties
Globularity: 0.0199094	Sterimol/B1: 2.61792	Sterimol/B2: 2.80653	Sterimol/B3: 3.49324
Sterimol/B4: 5.59126	Sterimol/L: 15.3903

Surface and Volume Properties
Accessible surface: 456.509	Positive charged surface: 235.511	Negative charged surface: 220.998	Volume: 215.875
Hydrophobic surface: 326.053	Hydrophilic surface: 130.456

Pharmacophoric Properties
Hydrogen bond donors: 2	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.