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NCID-ZINC04720670

 MMsINC code: MMs02396552
Type: Neutral
Formula: C7H10N7S+
SMILES:   S=C(NC)NNc1ncnc2[nH+]c[nH]c12
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)/p+1

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Potential Energy
Epot(MMFF94)=16.0265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.272 g/mol  logS: -2.53448  SlogP: -0.8072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830033  Sterimol/B1: 2.24619  Sterimol/B2: 3.07774  Sterimol/B3: 4.04502
  Sterimol/B4: 5.87856  Sterimol/L: 12.5161 
 
 Surface and Volume Properties
  Accessible surface: 430.846  Positive charged surface: 325.528  Negative charged surface: 105.318  Volume: 194.375
  Hydrophobic surface: 131.104  Hydrophilic surface: 299.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  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


MMs02396553
NCID-ZINC04720670