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NCID-ZINC03954013

 MMsINC code: MMs02382148
Type: Tautomer
Formula: C8H10N6
SMILES:   [nH]1c2ncnc(NN=C(C)C)c2nc1
InChI:   InChI=1/C8H10N6/c1-5(2)13-14-8-6-7(10-3-9-6)11-4-12-8/h3-4H,1-2H3,(H2,9,10,11,12,14)

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Potential Energy
Epot(MMFF94)=53.2515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.21 g/mol  logS: -1.95085  SlogP: 1.1606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149625  Sterimol/B1: 2.36905  Sterimol/B2: 2.37136  Sterimol/B3: 2.66389
  Sterimol/B4: 6.48004  Sterimol/L: 12.741 
 
 Surface and Volume Properties
  Accessible surface: 402.876  Positive charged surface: 303.663  Negative charged surface: 99.213  Volume: 176.875
  Hydrophobic surface: 252.066  Hydrophilic surface: 150.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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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MMs02382147
NCID-ZINC03954013