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CHEMBRIDGE-ZINC01213875

 MMsINC code: MMs00688980
Type: Neutral
Formula: C20H17BrF3N5O
SMILES:   Brc1c2n(nc1C(=O)NCc1cccnc1)C(CC(N2)c1ccccc1)C(F)(F)F
InChI:   InChI=1/C20H17BrF3N5O/c21-16-17(19(30)26-11-12-5-4-8-25-10-12)28-29-15(20(22,23)24)9-14(27-18(16)29)13-6-2-1-3-7-13/h1-8,10,14-15,27H,9,11H2,(H,26,30)/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.288 g/mol  logS: -4.92335  SlogP: 5.5082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144194  Sterimol/B1: 2.33051  Sterimol/B2: 2.57299  Sterimol/B3: 7.71542
  Sterimol/B4: 7.81132  Sterimol/L: 16.2304 
 
 Surface and Volume Properties
  Accessible surface: 652.92  Positive charged surface: 330.387  Negative charged surface: 322.534  Volume: 376.125
  Hydrophobic surface: 474.348  Hydrophilic surface: 178.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.