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NCID-ZINC01722717

 MMsINC code: MMs02347125
Type: Neutral
Formula: C9H15N6+
SMILES:   [nH+]1c[nH]c(N=NN(CCCC)C)c1C#N
InChI:   InChI=1/C9H14N6/c1-3-4-5-15(2)14-13-9-8(6-10)11-7-12-9/h7H,3-5H2,1-2H3,(H,11,12)/p+1/b14-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.4784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.261 g/mol  logS: -1.66583  SlogP: 1.43108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614474  Sterimol/B1: 2.25531  Sterimol/B2: 3.53936  Sterimol/B3: 4.17561
  Sterimol/B4: 5.35489  Sterimol/L: 14.3098 
 
 Surface and Volume Properties
  Accessible surface: 466.715  Positive charged surface: 371.782  Negative charged surface: 94.9335  Volume: 211.625
  Hydrophobic surface: 257.312  Hydrophilic surface: 209.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs02347126
NCID-ZINC01722717