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CHEMSTAR-ZINC03163315

 MMsINC code: MMs01085143
Type: Neutral
Formula: C6H7F2N3
SMILES:   Fc1nc(nc(F)c1)N(C)C
InChI:   InChI=1/C6H7F2N3/c1-11(2)6-9-4(7)3-5(8)10-6/h3H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-19.406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.139 g/mol  logS: -2.02937  SlogP: 0.8208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358945  Sterimol/B1: 2.51321  Sterimol/B2: 2.51343  Sterimol/B3: 2.60374
  Sterimol/B4: 5.14182  Sterimol/L: 9.79972 
 
 Surface and Volume Properties
  Accessible surface: 328.647  Positive charged surface: 222.044  Negative charged surface: 106.603  Volume: 137.625
  Hydrophobic surface: 269.565  Hydrophilic surface: 59.082
 
 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.