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PUBCHEM-ZINC06203152

 MMsINC code: MMs03610733
Type: Neutral
Formula: C16H13ClFN5O3
SMILES:   Clc1cc(F)c(NC(=O)COC(=O)c2nc3n(n2)C(=CC(=N3)C)C)cc1
InChI:   InChI=1/C16H13ClFN5O3/c1-8-5-9(2)23-16(19-8)21-14(22-23)15(25)26-7-13(24)20-12-4-3-10(17)6-11(12)18/h3-6H,7H2,1-2H3,(H,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.763 g/mol  logS: -4.90895  SlogP: 2.8329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0106416  Sterimol/B1: 2.21897  Sterimol/B2: 2.54585  Sterimol/B3: 2.93862
  Sterimol/B4: 7.64095  Sterimol/L: 19.447 
 
 Surface and Volume Properties
  Accessible surface: 628.039  Positive charged surface: 319.569  Negative charged surface: 308.47  Volume: 312.75
  Hydrophobic surface: 456.491  Hydrophilic surface: 171.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.