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PUBCHEM-ZINC06487436

 MMsINC code: MMs03762271
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-/m0/s1

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Potential Energy
Epot(MMFF94)=108.182 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: 0.176333  Sterimol/B1: 2.44916  Sterimol/B2: 3.09608  Sterimol/B3: 4.3569
  Sterimol/B4: 6.03257  Sterimol/L: 14.5366 
 
 Surface and Volume Properties
  Accessible surface: 475.603  Positive charged surface: 275.605  Negative charged surface: 199.998  Volume: 275.125
  Hydrophobic surface: 332.21  Hydrophilic surface: 143.393
 
 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.