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PUBCHEM-ZINC01444922

 MMsINC code: MMs02806308
Type: Ionized
Formula: C12H13N4+
SMILES:   [NH2+]=C(N)c1cc2c(cc1C(N)=N)cccc2
InChI:   InChI=1/C12H12N4/c13-11(14)9-5-7-3-1-2-4-8(7)6-10(9)12(15)16/h1-6H,(H3,13,14)(H3,15,16)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.60675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.264 g/mol  logS: -4.14413  SlogP: -0.41173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355234  Sterimol/B1: 2.63902  Sterimol/B2: 2.70548  Sterimol/B3: 3.92057
  Sterimol/B4: 5.27539  Sterimol/L: 11.8378 
 
 Surface and Volume Properties
  Accessible surface: 416.034  Positive charged surface: 269.551  Negative charged surface: 137.099  Volume: 208.625
  Hydrophobic surface: 212.219  Hydrophilic surface: 203.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs02806307
PUBCHEM-ZINC01444922