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APOLLO-ZINC00126531

 MMsINC code: MMs00043169
Type: Neutral
Formula: C12H12ClN3O
SMILES:   ClCC(=O)Nc1n(nc(c1)C)-c1ccccc1
InChI:   InChI=1/C12H12ClN3O/c1-9-7-11(14-12(17)8-13)16(15-9)10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,14,17)

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Potential Energy
Epot(MMFF94)=87.4394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.701 g/mol  logS: -3.13081  SlogP: 2.35802  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0502205  Sterimol/B1: 2.34915  Sterimol/B2: 2.55232  Sterimol/B3: 2.91256
  Sterimol/B4: 9.58076  Sterimol/L: 12.4087 
 
 Surface and Volume Properties
  Accessible surface: 466.993  Positive charged surface: 233.354  Negative charged surface: 233.639  Volume: 228.5
  Hydrophobic surface: 350.861  Hydrophilic surface: 116.132
 
 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.