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PUBCHEM-ZINC01736051

 MMsINC code: MMs02819646
Type: Neutral
Formula: C8H9N5
SMILES:   n1cn(c-2ncnc-2c1N)CC=C
InChI:   InChI=1/C8H9N5/c1-2-3-13-5-12-7(9)6-8(13)11-4-10-6/h2,4-5H,1,3,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.195 g/mol  logS: -1.89432  SlogP: 0.8125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0824407  Sterimol/B1: 2.39787  Sterimol/B2: 3.55493  Sterimol/B3: 4.49086
  Sterimol/B4: 4.85257  Sterimol/L: 11.1778 
 
 Surface and Volume Properties
  Accessible surface: 365.078  Positive charged surface: 238.835  Negative charged surface: 126.243  Volume: 166.25
  Hydrophobic surface: 156.908  Hydrophilic surface: 208.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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: no related molecules available.