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PUBCHEM-ZINC06494328

 MMsINC code: MMs03767191
Type: Neutral
Formula: C13H14ClN7O
SMILES:   Clc1ccc(cc1)C(O)(C(n1ncnn1)C)Cn1ncnc1
InChI:   InChI=1/C13H14ClN7O/c1-10(21-18-8-16-19-21)13(22,6-20-9-15-7-17-20)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)=117.446 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: 0.145045  Sterimol/B1: 2.49832  Sterimol/B2: 2.76706  Sterimol/B3: 4.25835
  Sterimol/B4: 7.38827  Sterimol/L: 14.5704 
 
 Surface and Volume Properties
  Accessible surface: 490.003  Positive charged surface: 284.682  Negative charged surface: 205.321  Volume: 275.625
  Hydrophobic surface: 338.226  Hydrophilic surface: 151.777
 
 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.