MMsINC Database Search


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MMsINC code: MMs01074609

Type: Neutral
Formula: C₁₂H₁₂Cl₂N₂O

SMILES:

Clc1cc(NC(=O)N2CCC=CC2)ccc1Cl

InChI:

InChI=1/C12H12Cl2N2O/c13-10-5-4-9(8-11(10)14)15-12(17)16-6-2-1-3-7-16/h1-2,4-5,8H,3,6-7H2,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7947 kcal/mol

Physical Properties
Molecular Weight: 271.147 g/mol	logS: -3.32736	SlogP: 3.7872	Reactive groups: 0

Topological Properties
Globularity: 0.0477737	Sterimol/B1: 2.48649	Sterimol/B2: 3.041	Sterimol/B3: 3.13776
Sterimol/B4: 6.21934	Sterimol/L: 14.8323

Surface and Volume Properties
Accessible surface: 465.819	Positive charged surface: 237.192	Negative charged surface: 228.627	Volume: 235.125
Hydrophobic surface: 392.183	Hydrophilic surface: 73.636

Pharmacophoric Properties
Hydrogen bond donors: 1	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.