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NCID-ZINC01740822

 MMsINC code: MMs02359320
Type: Neutral
Formula: C7H11N5O2
SMILES:   O=C1NC(=O)N(C=C1N=NN(C)C)C
InChI:   InChI=1/C7H11N5O2/c1-11(2)10-9-5-4-12(3)7(14)8-6(5)13/h4H,1-3H3,(H,8,13,14)/b10-9+

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Potential Energy
Epot(MMFF94)=16.1016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.198 g/mol  logS: -0.1849  SlogP: -0.0618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201771  Sterimol/B1: 2.22006  Sterimol/B2: 2.37679  Sterimol/B3: 2.51297
  Sterimol/B4: 6.60695  Sterimol/L: 12.2732 
 
 Surface and Volume Properties
  Accessible surface: 407.713  Positive charged surface: 314.124  Negative charged surface: 93.5894  Volume: 178
  Hydrophobic surface: 282.899  Hydrophilic surface: 124.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.