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PUBCHEM-ZINC02576352

 MMsINC code: MMs02903607
Type: Neutral
Formula: C8H8N2
SMILES:   [nH]1c2c(cc1N)cccc2
InChI:   InChI=1/C8H8N2/c9-8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.0854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.166 g/mol  logS: -1.70692  SlogP: 1.7501  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.43681e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09854  Sterimol/B3: 3.26437
  Sterimol/B4: 4.65014  Sterimol/L: 10.302 
 
 Surface and Volume Properties
  Accessible surface: 320.09  Positive charged surface: 180.817  Negative charged surface: 133.429  Volume: 134.75
  Hydrophobic surface: 233.541  Hydrophilic surface: 86.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  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.