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ENAMINE-ZINC03252113

 MMsINC code: MMs01331302
Type: Neutral
Formula: C12H14ClN5O
SMILES:   ClCC(=O)Nc1n(nc(c1)C)-c1nc(cc(n1)C)C
InChI:   InChI=1/C12H14ClN5O/c1-7-4-8(2)15-12(14-7)18-10(5-9(3)17-18)16-11(19)6-13/h4-5H,6H2,1-3H3,(H,16,19)

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Potential Energy
Epot(MMFF94)=83.5573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.731 g/mol  logS: -3.26219  SlogP: 1.76486  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0214365  Sterimol/B1: 2.51211  Sterimol/B2: 2.51314  Sterimol/B3: 3.11347
  Sterimol/B4: 8.68097  Sterimol/L: 13.2476 
 
 Surface and Volume Properties
  Accessible surface: 517.576  Positive charged surface: 293.333  Negative charged surface: 224.243  Volume: 254.5
  Hydrophobic surface: 377.578  Hydrophilic surface: 139.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.