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ASINEX-ZINC03998845

 MMsINC code: MMs00295369
Type: Neutral
Formula: C8H13N5O2
SMILES:   O=[N+]([O-])c1c(ncnc1N)NC(C)(C)C
InChI:   InChI=1/C8H13N5O2/c1-8(2,3)12-7-5(13(14)15)6(9)10-4-11-7/h4H,1-3H3,(H3,9,10,11,12)

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Potential Energy
Epot(MMFF94)=43.5066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.225 g/mol  logS: -2.19946  SlogP: 1.1774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123072  Sterimol/B1: 2.37499  Sterimol/B2: 4.01625  Sterimol/B3: 4.87424
  Sterimol/B4: 5.08516  Sterimol/L: 11.7189 
 
 Surface and Volume Properties
  Accessible surface: 398.668  Positive charged surface: 243.772  Negative charged surface: 154.896  Volume: 193.25
  Hydrophobic surface: 150.181  Hydrophilic surface: 248.487
 
 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.