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OTAVA-ZINC05020384

 MMsINC code: MMs02587613
Type: Neutral
Formula: C4H6N5+
SMILES:   [nH+]1cn(N)c(N)c1C#N
InChI:   InChI=1/C4H5N5/c5-1-3-4(6)9(7)2-8-3/h2H,6-7H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 124.127 g/mol  logS: -0.48063  SlogP: -1.53012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287596  Sterimol/B1: 2.13365  Sterimol/B2: 2.13473  Sterimol/B3: 2.37856
  Sterimol/B4: 5.35997  Sterimol/L: 9.82897 
 
 Surface and Volume Properties
  Accessible surface: 293.949  Positive charged surface: 224.078  Negative charged surface: 69.8701  Volume: 114.875
  Hydrophobic surface: 20.6754  Hydrophilic surface: 273.2736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs02587614
OTAVA-ZINC05020384