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MAYBRIDGE-ZINC00116243

 MMsINC code: MMs02134320
Type: Neutral
Formula: C11H11ClN4O
SMILES:   Clc1ccc(NC(=O)Nc2n(ncc2)C)cc1
InChI:   InChI=1/C11H11ClN4O/c1-16-10(6-7-13-16)15-11(17)14-9-4-2-8(12)3-5-9/h2-7H,1H3,(H2,14,15,17)

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Potential Energy
Epot(MMFF94)=53.0215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.689 g/mol  logS: -2.62765  SlogP: 3.0767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226894  Sterimol/B1: 2.37798  Sterimol/B2: 2.38942  Sterimol/B3: 2.86606
  Sterimol/B4: 5.97805  Sterimol/L: 15.241 
 
 Surface and Volume Properties
  Accessible surface: 459.277  Positive charged surface: 268.711  Negative charged surface: 190.566  Volume: 223.125
  Hydrophobic surface: 386.6  Hydrophilic surface: 72.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.