MMsINC Database Search


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MMsINC code: MMs02880151

Type: Neutral
Formula: C₁₀H₁₂Cl₂N₂O

SMILES:

Clc1c(NC(=O)NCCC)cccc1Cl

InChI:

InChI=1/C10H12Cl2N2O/c1-2-6-13-10(15)14-8-5-3-4-7(11)9(8)12/h3-5H,2,6H2,1H3,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.9651 kcal/mol

Physical Properties
Molecular Weight: 247.125 g/mol	logS: -3.42575	SlogP: 3.5249	Reactive groups: 0

Topological Properties
Globularity: 0.02358	Sterimol/B1: 2.54195	Sterimol/B2: 2.94192	Sterimol/B3: 3.71102
Sterimol/B4: 5.27912	Sterimol/L: 15.27

Surface and Volume Properties
Accessible surface: 455.026	Positive charged surface: 240.762	Negative charged surface: 214.264	Volume: 217.75
Hydrophobic surface: 372.853	Hydrophilic surface: 82.173

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.