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ASINEX-ZINC00289613

 MMsINC code: MMs00110085
Type: Neutral
Formula: C8H14N4O2
SMILES:   O=C1NC2NC(=O)N(C2N1CC)CC
InChI:   InChI=1/C8H14N4O2/c1-3-11-6-5(9-7(11)13)10-8(14)12(6)4-2/h5-6H,3-4H2,1-2H3,(H,9,13)(H,10,14)/t5-,6+

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Potential Energy
Epot(MMFF94)=-20.0271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.226 g/mol  logS: -0.1197  SlogP: -0.2712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183498  Sterimol/B1: 2.55064  Sterimol/B2: 2.86594  Sterimol/B3: 3.4757
  Sterimol/B4: 6.29854  Sterimol/L: 10.0062 
 
 Surface and Volume Properties
  Accessible surface: 382.649  Positive charged surface: 273.409  Negative charged surface: 109.24  Volume: 184.375
  Hydrophobic surface: 188.357  Hydrophilic surface: 194.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.