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CHEMDIV-ZINC00077254

 MMsINC code: MMs00830992
Type: Neutral
Formula: C8H14N4O2
SMILES:   O=C1NC2NC(=O)NC2N1C(C)(C)C
InChI:   InChI=1/C8H14N4O2/c1-8(2,3)12-5-4(10-7(12)14)9-6(13)11-5/h4-5H,1-3H3,(H,10,14)(H2,9,11,13)/t4-,5-/m1/s1

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Potential Energy
Epot(MMFF94)=38.6577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.226 g/mol  logS: -0.5529  SlogP: -0.2249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188016  Sterimol/B1: 2.39117  Sterimol/B2: 2.71984  Sterimol/B3: 4.83626
  Sterimol/B4: 5.44498  Sterimol/L: 10.6802 
 
 Surface and Volume Properties
  Accessible surface: 372.23  Positive charged surface: 251.061  Negative charged surface: 121.169  Volume: 179.375
  Hydrophobic surface: 144.194  Hydrophilic surface: 228.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.