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PUBCHEM-ZINC00331112

 MMsINC code: MMs02656645
Type: Neutral
Formula: C8H12ClN5O
SMILES:   Clc1nc(nc(NN)c1)N1CCOCC1
InChI:   InChI=1/C8H12ClN5O/c9-6-5-7(13-10)12-8(11-6)14-1-3-15-4-2-14/h5H,1-4,10H2,(H,11,12,13)

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Potential Energy
Epot(MMFF94)=69.1616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.671 g/mol  logS: -2.16599  SlogP: 0.2522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592848  Sterimol/B1: 2.95514  Sterimol/B2: 3.20696  Sterimol/B3: 4.58603
  Sterimol/B4: 5.58936  Sterimol/L: 11.4559 
 
 Surface and Volume Properties
  Accessible surface: 423.133  Positive charged surface: 294.969  Negative charged surface: 128.165  Volume: 197.875
  Hydrophobic surface: 268.922  Hydrophilic surface: 154.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.