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KEYORGANICS-ZINC03104444

 MMsINC code: MMs02112172
Type: Neutral
Formula: C10H12Cl2N2O
SMILES:   Clc1ccc(nc1)NC(=O)C(CCl)(C)C
InChI:   InChI=1/C10H12Cl2N2O/c1-10(2,6-11)9(15)14-8-4-3-7(12)5-13-8/h3-5H,6H2,1-2H3,(H,13,14,15)

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Potential Energy
Epot(MMFF94)=38.3704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.125 g/mol  logS: -2.42512  SlogP: 2.9385  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0854226  Sterimol/B1: 2.38225  Sterimol/B2: 3.01633  Sterimol/B3: 4.67067
  Sterimol/B4: 4.86157  Sterimol/L: 14.7265 
 
 Surface and Volume Properties
  Accessible surface: 435.175  Positive charged surface: 217.219  Negative charged surface: 217.956  Volume: 216.25
  Hydrophobic surface: 303.866  Hydrophilic surface: 131.309
 
 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.