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COMGENEX-ZINC06688529

 MMsINC code: MMs01183501
Type: Neutral
Formula: C16H16F3N6O-
SMILES:   FC(F)(F)CN(C(=O)c1ccc(nc1)N1NC=C[CH-]1)Cc1nccn1C
InChI:   InChI=1/C16H16F3N6O/c1-23-8-6-20-14(23)10-24(11-16(17,18)19)15(26)12-3-4-13(21-9-12)25-7-2-5-22-25/h2-9,22H,10-11H2,1H3/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.339 g/mol  logS: -1.44979  SlogP: 3.06539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656095  Sterimol/B1: 2.24318  Sterimol/B2: 2.43173  Sterimol/B3: 5.4358
  Sterimol/B4: 7.62144  Sterimol/L: 16.2642 
 
 Surface and Volume Properties
  Accessible surface: 564.715  Positive charged surface: 314.91  Negative charged surface: 249.806  Volume: 311.5
  Hydrophobic surface: 337.164  Hydrophilic surface: 227.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 1  Basic groups: 0
  Chiral centers: 1
 
 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.