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ENAMINE-ZINC03246477

 MMsINC code: MMs01328010
Type: Neutral
Formula: C11H8Cl2N2O
SMILES:   Clc1n(nc(C)c1C=O)-c1cc(Cl)ccc1
InChI:   InChI=1/C11H8Cl2N2O/c1-7-10(6-16)11(13)15(14-7)9-4-2-3-8(12)5-9/h2-6H,1H3

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Potential Energy
Epot(MMFF94)=59.3873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.104 g/mol  logS: -3.63813  SlogP: 3.30002  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0322234  Sterimol/B1: 2.5267  Sterimol/B2: 2.55507  Sterimol/B3: 3.17729
  Sterimol/B4: 6.13918  Sterimol/L: 12.426 
 
 Surface and Volume Properties
  Accessible surface: 430.088  Positive charged surface: 175.914  Negative charged surface: 254.175  Volume: 216.5
  Hydrophobic surface: 362.165  Hydrophilic surface: 67.923
 
 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: no related molecules available.