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KEYORGANICS-ZINC01401308

 MMsINC code: MMs02106675
Type: Neutral
Formula: C12H12ClN3O2
SMILES:   Clc1ccc(-n2nc(nc2C)C(OCC)=O)cc1
InChI:   InChI=1/C12H12ClN3O2/c1-3-18-12(17)11-14-8(2)16(15-11)10-6-4-9(13)5-7-10/h4-7H,3H2,1-2H3

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Potential Energy
Epot(MMFF94)=79.4081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.7 g/mol  logS: -2.96859  SlogP: 2.40582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281363  Sterimol/B1: 2.62446  Sterimol/B2: 2.84672  Sterimol/B3: 4.36532
  Sterimol/B4: 4.37746  Sterimol/L: 17.2269 
 
 Surface and Volume Properties
  Accessible surface: 500.255  Positive charged surface: 263.046  Negative charged surface: 237.209  Volume: 236.875
  Hydrophobic surface: 390.179  Hydrophilic surface: 110.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.