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PUBCHEM-ZINC01409201

 MMsINC code: MMs02801638
Type: Neutral
Formula: C14H12ClN7O2
SMILES:   Clc1cc(NC(=O)C=2N=Nc3n(cnc3C(=O)NC)C=2N)ccc1
InChI:   InChI=1/C14H12ClN7O2/c1-17-13(23)10-12-21-20-9(11(16)22(12)6-18-10)14(24)19-8-4-2-3-7(15)5-8/h2-6H,16H2,1H3,(H,17,23)(H,19,24)

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Potential Energy
Epot(MMFF94)=91.6484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.75 g/mol  logS: -3.82616  SlogP: 1.7169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0120674  Sterimol/B1: 2.64135  Sterimol/B2: 2.84419  Sterimol/B3: 3.08035
  Sterimol/B4: 6.2066  Sterimol/L: 18.8114 
 
 Surface and Volume Properties
  Accessible surface: 559.891  Positive charged surface: 327.117  Negative charged surface: 232.774  Volume: 286.5
  Hydrophobic surface: 413.306  Hydrophilic surface: 146.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.