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CHEMBLOCK-ZINC02054174

 MMsINC code: MMs00529388
Type: Neutral
Formula: C12H16Cl2N2O
SMILES:   Clc1c(C)c(C(=O)NCCCC)c(Cl)nc1C
InChI:   InChI=1/C12H16Cl2N2O/c1-4-5-6-15-12(17)9-7(2)10(13)8(3)16-11(9)14/h4-6H2,1-3H3,(H,15,17)

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Potential Energy
Epot(MMFF94)=40.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.179 g/mol  logS: -3.57077  SlogP: 3.53514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655501  Sterimol/B1: 2.2925  Sterimol/B2: 4.64939  Sterimol/B3: 4.75146
  Sterimol/B4: 5.08168  Sterimol/L: 15.7248 
 
 Surface and Volume Properties
  Accessible surface: 508.538  Positive charged surface: 280.865  Negative charged surface: 227.673  Volume: 251.125
  Hydrophobic surface: 429.492  Hydrophilic surface: 79.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.