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PUBCHEM-ZINC02519770

 MMsINC code: MMs02892010
Type: Neutral
Formula: C8H9N3
SMILES:   n1nn(c2cc(ccc12)C)C
InChI:   InChI=1/C8H9N3/c1-6-3-4-7-8(5-6)11(2)10-9-7/h3-5H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.5156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.181 g/mol  logS: -1.52459  SlogP: 1.63592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303156  Sterimol/B1: 2.10393  Sterimol/B2: 2.38192  Sterimol/B3: 2.51227
  Sterimol/B4: 5.87023  Sterimol/L: 10.395 
 
 Surface and Volume Properties
  Accessible surface: 335.259  Positive charged surface: 197.229  Negative charged surface: 138.03  Volume: 148.375
  Hydrophobic surface: 273.385  Hydrophilic surface: 61.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.