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PUBCHEM-ZINC03173520

 MMsINC code: MMs03005091
Type: Neutral
Formula: C8H9N5
SMILES:   n1nnn(NCc2ccccc2)c1
InChI:   InChI=1/C8H9N5/c1-2-4-8(5-3-1)6-10-13-7-9-11-12-13/h1-5,7,10H,6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.2546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.195 g/mol  logS: -0.69466  SlogP: 0.6832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693584  Sterimol/B1: 3.22439  Sterimol/B2: 3.27884  Sterimol/B3: 3.60885
  Sterimol/B4: 3.65948  Sterimol/L: 12.7036 
 
 Surface and Volume Properties
  Accessible surface: 370.824  Positive charged surface: 179.716  Negative charged surface: 156.623  Volume: 164.75
  Hydrophobic surface: 283.535  Hydrophilic surface: 87.289
 
 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.