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NCID-ZINC01622171

 MMsINC code: MMs02269989
Type: Neutral
Formula: C8H13N6+
SMILES:   [nH+]1c2ncnc(NC)c2[nH]c1N(C)C
InChI:   InChI=1/C8H12N6/c1-9-6-5-7(11-4-10-6)13-8(12-5)14(2)3/h4H,1-3H3,(H2,9,10,11,12,13)/p+1

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Potential Energy
Epot(MMFF94)=-9.28185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.234 g/mol  logS: -2.08442  SlogP: -0.1203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207827  Sterimol/B1: 2.34756  Sterimol/B2: 2.40642  Sterimol/B3: 2.54483
  Sterimol/B4: 6.05454  Sterimol/L: 12.4092 
 
 Surface and Volume Properties
  Accessible surface: 402.505  Positive charged surface: 369.352  Negative charged surface: 33.1534  Volume: 186.25
  Hydrophobic surface: 254.92  Hydrophilic surface: 147.585
 
 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


MMs02269990
NCID-ZINC01622171