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CHEMBRIDGE-ZINC04828692

 MMsINC code: MMs00794491
Type: Neutral
Formula: C21H17FN4O3
SMILES:   Fc1ccc(cc1)C(=O)n1nc(nc1NCc1occc1)-c1ccc(OC)cc1
InChI:   InChI=1/C21H17FN4O3/c1-28-17-10-6-14(7-11-17)19-24-21(23-13-18-3-2-12-29-18)26(25-19)20(27)15-4-8-16(22)9-5-15/h2-12H,13H2,1H3,(H,23,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.84 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.39 g/mol  logS: -6.98129  SlogP: 4.2528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199762  Sterimol/B1: 3.00295  Sterimol/B2: 3.33933  Sterimol/B3: 3.5063
  Sterimol/B4: 11.1947  Sterimol/L: 17.7232 
 
 Surface and Volume Properties
  Accessible surface: 671.874  Positive charged surface: 372.49  Negative charged surface: 299.384  Volume: 356.25
  Hydrophobic surface: 572.402  Hydrophilic surface: 99.472
 
 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.