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NCID-ZINC01622168

 MMsINC code: MMs02269983
Type: Neutral
Formula: C7H11N6+
SMILES:   [nH+]1c2ncnc(NC)c2[nH]c1NC
InChI:   InChI=1/C7H10N6/c1-8-5-4-6(11-3-10-5)13-7(9-2)12-4/h3H,1-2H3,(H3,8,9,10,11,12,13)/p+1

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Potential Energy
Epot(MMFF94)=-28.6551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.207 g/mol  logS: -1.95347  SlogP: -0.1446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180264  Sterimol/B1: 2.38746  Sterimol/B2: 2.38793  Sterimol/B3: 2.56343
  Sterimol/B4: 6.15365  Sterimol/L: 11.6411 
 
 Surface and Volume Properties
  Accessible surface: 379.939  Positive charged surface: 342.389  Negative charged surface: 37.55  Volume: 167.5
  Hydrophobic surface: 190.517  Hydrophilic surface: 189.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  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


MMs02269984
NCID-ZINC01622168