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ASINEX-ZINC04945689

 MMsINC code: MMs00410731
Type: Tautomer
Formula: C13H12F3N3
SMILES:   FC(F)(F)c1ccc(cc1)-c1n[nH]c2c1CNCC2
InChI:   InChI=1/C13H12F3N3/c14-13(15,16)9-3-1-8(2-4-9)12-10-7-17-6-5-11(10)18-19-12/h1-4,17H,5-7H2,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.254 g/mol  logS: -3.34994  SlogP: 3.31907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446805  Sterimol/B1: 2.70479  Sterimol/B2: 2.84629  Sterimol/B3: 3.00007
  Sterimol/B4: 5.34665  Sterimol/L: 13.636 
 
 Surface and Volume Properties
  Accessible surface: 449.654  Positive charged surface: 249.279  Negative charged surface: 200.375  Volume: 226.25
  Hydrophobic surface: 241.86  Hydrophilic surface: 207.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:


MMs00410730
ASINEX-ZINC04945689