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NCID-ZINC04720670

 MMsINC code: MMs02396553
Type: Tautomer
Formula: C7H9N7S
SMILES:   S=C(NC)NNc1ncnc2[nH]cnc12
InChI:   InChI=1/C7H9N7S/c1-8-7(15)14-13-6-4-5(10-2-9-4)11-3-12-6/h2-3H,1H3,(H2,8,14,15)(H2,9,10,11,12,13)

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Potential Energy
Epot(MMFF94)=42.3284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.264 g/mol  logS: -2.55887  SlogP: -0.2263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00653843  Sterimol/B1: 2.37473  Sterimol/B2: 2.37527  Sterimol/B3: 3.714
  Sterimol/B4: 5.71718  Sterimol/L: 12.7578 
 
 Surface and Volume Properties
  Accessible surface: 416.448  Positive charged surface: 304.343  Negative charged surface: 112.105  Volume: 191.875
  Hydrophobic surface: 177.798  Hydrophilic surface: 238.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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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MMs02396552
NCID-ZINC04720670