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NCID-ZINC04417001

 MMsINC code: MMs02386662
Type: Neutral
Formula: C6H9N6+
SMILES:   [nH+]1c2ncnc(NNC)c2[nH]c1
InChI:   InChI=1/C6H8N6/c1-7-12-6-4-5(9-2-8-4)10-3-11-6/h2-3,7H,1H3,(H2,8,9,10,11,12)/p+1

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Potential Energy
Epot(MMFF94)=17.8847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.18 g/mol  logS: -1.07099  SlogP: -0.6817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555248  Sterimol/B1: 2.45944  Sterimol/B2: 3.28353  Sterimol/B3: 4.31563
  Sterimol/B4: 5.1319  Sterimol/L: 10.2757 
 
 Surface and Volume Properties
  Accessible surface: 349.95  Positive charged surface: 308.686  Negative charged surface: 41.2642  Volume: 150.875
  Hydrophobic surface: 127.103  Hydrophilic surface: 222.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02386663
NCID-ZINC04417001