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KEYORGANICS-ZINC01387409

 MMsINC code: MMs02097193
Type: Neutral
Formula: C5H6FN3
SMILES:   Fc1nc(NN)ccc1
InChI:   InChI=1/C5H6FN3/c6-4-2-1-3-5(8-4)9-7/h1-3H,7H2,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.7625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.122 g/mol  logS: -0.74505  SlogP: 0.5063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00722401  Sterimol/B1: 2.097  Sterimol/B2: 2.21506  Sterimol/B3: 2.77779
  Sterimol/B4: 5.1156  Sterimol/L: 9.71811 
 
 Surface and Volume Properties
  Accessible surface: 285.566  Positive charged surface: 162.851  Negative charged surface: 122.715  Volume: 112.75
  Hydrophobic surface: 155.181  Hydrophilic surface: 130.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.