MMsINC Database Search


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MMsINC code: MMs00106782

Type: Neutral
Formula: C₁₂H₁₄Cl₂N₂O

SMILES:

Clc1cccc(Cl)c1C(=O)N1CCN(CC1)C

InChI:

InChI=1/C12H14Cl2N2O/c1-15-5-7-16(8-6-15)12(17)11-9(13)3-2-4-10(11)14/h2-4H,5-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2007 kcal/mol

Physical Properties
Molecular Weight: 273.163 g/mol	logS: -2.94033	SlogP: 2.381	Reactive groups: 0

Topological Properties
Globularity: 0.131436	Sterimol/B1: 2.53173	Sterimol/B2: 3.18172	Sterimol/B3: 4.79392
Sterimol/B4: 5.59191	Sterimol/L: 13.0877

Surface and Volume Properties
Accessible surface: 450.679	Positive charged surface: 267.399	Negative charged surface: 183.281	Volume: 240.375
Hydrophobic surface: 421.785	Hydrophilic surface: 28.894

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs00106783
ASINEX-ZINC00279238