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NCID-ZINC01622169

 MMsINC code: MMs02269985
Type: Neutral
Formula: C9H15N6+
SMILES:   [nH+]1c2ncnc(N(C)C)c2[nH]c1N(C)C
InChI:   InChI=1/C9H14N6/c1-14(2)8-6-7(10-5-11-8)13-9(12-6)15(3)4/h5H,1-4H3,(H,10,11,12,13)/p+1

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Potential Energy
Epot(MMFF94)=0.787489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.261 g/mol  logS: -2.21537  SlogP: -0.096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256469  Sterimol/B1: 2.40274  Sterimol/B2: 2.50417  Sterimol/B3: 3.75964
  Sterimol/B4: 5.7701  Sterimol/L: 12.6246 
 
 Surface and Volume Properties
  Accessible surface: 421.414  Positive charged surface: 392.71  Negative charged surface: 28.7037  Volume: 204.5
  Hydrophobic surface: 308.007  Hydrophilic surface: 113.407
 
 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


MMs02269986
NCID-ZINC01622169