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CHEMDIV-ZINC02503106

 MMsINC code: MMs00882899
Type: Neutral
Formula: C17H17BrF2N4O
SMILES:   Brc1ccc(NC(=O)c2c3n(nc2)C(CC(N3)C2CC2)C(F)F)cc1
InChI:   InChI=1/C17H17BrF2N4O/c18-10-3-5-11(6-4-10)22-17(25)12-8-21-24-14(15(19)20)7-13(9-1-2-9)23-16(12)24/h3-6,8-9,13-15,23H,1-2,7H2,(H,22,25)/t13-,14+/m1/s1

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Potential Energy
Epot(MMFF94)=119.065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.25 g/mol  logS: -4.39046  SlogP: 4.8137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035027  Sterimol/B1: 2.47965  Sterimol/B2: 3.49378  Sterimol/B3: 4.75401
  Sterimol/B4: 6.37489  Sterimol/L: 16.8924 
 
 Surface and Volume Properties
  Accessible surface: 607.487  Positive charged surface: 317.075  Negative charged surface: 290.412  Volume: 329.25
  Hydrophobic surface: 445.553  Hydrophilic surface: 161.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.