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NCID-ZINC01580822

 MMsINC code: MMs02238338
Type: Neutral
Formula: C10H14F3N3O2
SMILES:   FCCN1C(=O)C(NCCF)=CN(CCF)C1=O
InChI:   InChI=1/C10H14F3N3O2/c11-1-4-14-8-7-15(5-2-12)10(18)16(6-3-13)9(8)17/h7,14H,1-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.4202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.235 g/mol  logS: -1.00463  SlogP: 0.5901  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0786772  Sterimol/B1: 2.45113  Sterimol/B2: 3.24772  Sterimol/B3: 3.32293
  Sterimol/B4: 7.70938  Sterimol/L: 12.8955 
 
 Surface and Volume Properties
  Accessible surface: 456.025  Positive charged surface: 300.195  Negative charged surface: 155.83  Volume: 220
  Hydrophobic surface: 280.846  Hydrophilic surface: 175.179
 
 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.