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CHEMDIV-ZINC00178615

 MMsINC code: MMs00835913
Type: Neutral
Formula: C8H14N4O2
SMILES:   O=C1NC2(N(C)C(=O)NC2(N1C)C)C
InChI:   InChI=1/C8H14N4O2/c1-7-8(2,10-6(14)11(7)3)12(4)5(13)9-7/h1-4H3,(H,9,13)(H,10,14)/t7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=-10.3711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.226 g/mol  logS: -0.47016  SlogP: -0.2712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.387571  Sterimol/B1: 2.03042  Sterimol/B2: 3.46495  Sterimol/B3: 4.86555
  Sterimol/B4: 5.00254  Sterimol/L: 10.0971 
 
 Surface and Volume Properties
  Accessible surface: 369.909  Positive charged surface: 273.044  Negative charged surface: 96.865  Volume: 185.625
  Hydrophobic surface: 208.573  Hydrophilic surface: 161.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.