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CHEMSTAR-ZINC03129093

 MMsINC code: MMs01083594
Type: Neutral
Formula: C4H3F2N3
SMILES:   Fc1cnc(F)nc1N
InChI:   InChI=1/C4H3F2N3/c5-2-1-8-4(6)9-3(2)7/h1H,(H2,7,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.59 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.085 g/mol  logS: -1.51158  SlogP: 0.337  Reactive groups: 1
 
 Topological Properties
  Globularity: 4.40511e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.0982  Sterimol/B3: 2.47415
  Sterimol/B4: 4.85167  Sterimol/L: 7.84965 
 
 Surface and Volume Properties
  Accessible surface: 260.086  Positive charged surface: 146.802  Negative charged surface: 113.285  Volume: 97
  Hydrophobic surface: 131.321  Hydrophilic surface: 128.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.