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AURORAFEINCHEMIE-ZINC01625227

 MMsINC code: MMs00448662
Type: Neutral
Formula: C7H10N4O
SMILES:   O=C1N=C(\N=C\N(C)C)C=CN1
InChI:   InChI=1/C7H10N4O/c1-11(2)5-9-6-3-4-8-7(12)10-6/h3-5H,1-2H3,(H,8,10,12)/b9-5+

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Potential Energy
Epot(MMFF94)=-5.46199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.184 g/mol  logS: -0.78019  SlogP: 0.2117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166758  Sterimol/B1: 2.41305  Sterimol/B2: 2.5132  Sterimol/B3: 2.51333
  Sterimol/B4: 5.66234  Sterimol/L: 11.8035 
 
 Surface and Volume Properties
  Accessible surface: 369.78  Positive charged surface: 279.837  Negative charged surface: 89.9428  Volume: 161
  Hydrophobic surface: 249.067  Hydrophilic surface: 120.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.