MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02264694

Type: Neutral
Formula: C₁₀H₁₂Cl₂N₂O

SMILES:

Clc1cc(NC(=O)NCCCl)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.3387 kcal/mol

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

Topological Properties
Globularity: 0.023732	Sterimol/B1: 1.969	Sterimol/B2: 2.6911	Sterimol/B3: 2.73933
Sterimol/B4: 8.00604	Sterimol/L: 14.5382

Surface and Volume Properties
Accessible surface: 458.829	Positive charged surface: 226.538	Negative charged surface: 232.291	Volume: 217.875
Hydrophobic surface: 330.146	Hydrophilic surface: 128.683

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.