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PUBCHEM-ZINC03871099

 MMsINC code: MMs03080197
Type: Ionized
Formula: C8H9N4+
SMILES:   [NH2+]=C(N)c1cc2[nH]cnc2cc1
InChI:   InChI=1/C8H8N4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-4H,(H3,9,10)(H,11,12)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.6172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.188 g/mol  logS: -2.23307  SlogP: -0.9727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549819  Sterimol/B1: 2.33342  Sterimol/B2: 2.87269  Sterimol/B3: 2.98098
  Sterimol/B4: 4.9051  Sterimol/L: 11.5753 
 
 Surface and Volume Properties
  Accessible surface: 349.107  Positive charged surface: 252.454  Negative charged surface: 96.6526  Volume: 155.5
  Hydrophobic surface: 171.352  Hydrophilic surface: 177.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs03080196
PUBCHEM-ZINC03871099