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PUBCHEM-ZINC01437921

 MMsINC code: MMs02805661
Type: Ionized
Formula: C8H11N4+
SMILES:   [NH2+]=C(N)c1ccccc1C(N)=N
InChI:   InChI=1/C8H10N4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H3,9,10)(H3,11,12)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-9.92498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.204 g/mol  logS: -2.26625  SlogP: -1.56493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0826661  Sterimol/B1: 2.48585  Sterimol/B2: 2.80008  Sterimol/B3: 3.77599
  Sterimol/B4: 5.46996  Sterimol/L: 9.37553 
 
 Surface and Volume Properties
  Accessible surface: 349.716  Positive charged surface: 242.475  Negative charged surface: 107.241  Volume: 161.125
  Hydrophobic surface: 146.324  Hydrophilic surface: 203.392
 
 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:


MMs02805660
PUBCHEM-ZINC01437921