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PUBCHEM-ZINC06494235

 MMsINC code: MMs03767109
Type: Neutral
Formula: C13H14ClN7O
SMILES:   Clc1ccc(cc1)C(O)(C(n1nnnc1)C)Cn1ncnc1
InChI:   InChI=1/C13H14ClN7O/c1-10(21-9-16-18-19-21)13(22,6-20-8-15-7-17-20)11-2-4-12(14)5-3-11/h2-5,7-10,22H,6H2,1H3/t10-,13+/m1/s1

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Potential Energy
Epot(MMFF94)=96.9338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.756 g/mol  logS: -2.14318  SlogP: 1.7404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21157  Sterimol/B1: 3.08242  Sterimol/B2: 4.27798  Sterimol/B3: 4.33053
  Sterimol/B4: 5.11534  Sterimol/L: 14.3383 
 
 Surface and Volume Properties
  Accessible surface: 489.96  Positive charged surface: 262.795  Negative charged surface: 195.927  Volume: 277.125
  Hydrophobic surface: 360.97  Hydrophilic surface: 128.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.