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CHEMBRIDGE-ZINC04810376

 MMsINC code: MMs00788951
Type: Tautomer
Formula: C10H8F3N3
SMILES:   FC(F)(F)c1ccc(nc1)-n1ccnc1C
InChI:   InChI=1/C10H8F3N3/c1-7-14-4-5-16(7)9-3-2-8(6-15-9)10(11,12)13/h2-6H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.189 g/mol  logS: -1.80893  SlogP: 2.90602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228206  Sterimol/B1: 2.04174  Sterimol/B2: 2.51201  Sterimol/B3: 2.81733
  Sterimol/B4: 6.14688  Sterimol/L: 12.0486 
 
 Surface and Volume Properties
  Accessible surface: 397.234  Positive charged surface: 204.726  Negative charged surface: 192.508  Volume: 186.5
  Hydrophobic surface: 244.603  Hydrophilic surface: 152.631
 
 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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Parent related molecule:


MMs00788950
CHEMBRIDGE-ZINC04810376