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IBS-ZINC02257075

 MMsINC code: MMs01816687
Type: Neutral
Formula: C21H19F3N6O2
SMILES:   FC(F)(F)c1cc(ccc1)Cn1c2c(nc1NCc1cccnc1)N(C)C(=O)N(C)C2=O
InChI:   InChI=1/C21H19F3N6O2/c1-28-17-16(18(31)29(2)20(28)32)30(12-13-5-3-7-15(9-13)21(22,23)24)19(27-17)26-11-14-6-4-8-25-10-14/h3-10H,11-12H2,1-2H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.7193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.417 g/mol  logS: -4.42074  SlogP: 4.4434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947367  Sterimol/B1: 2.25866  Sterimol/B2: 2.54149  Sterimol/B3: 5.33615
  Sterimol/B4: 11.1308  Sterimol/L: 16.703 
 
 Surface and Volume Properties
  Accessible surface: 670.206  Positive charged surface: 427.989  Negative charged surface: 242.217  Volume: 380.375
  Hydrophobic surface: 455.877  Hydrophilic surface: 214.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.