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ENAMINE-ZINC05021412

 MMsINC code: MMs01577043
Type: Neutral
Formula: C16H13ClFN5O3
SMILES:   Clc1cc(NC(=O)COC(=O)c2nc3n(n2)C(=CC(=N3)C)C)ccc1F
InChI:   InChI=1/C16H13ClFN5O3/c1-8-5-9(2)23-16(19-8)21-14(22-23)15(25)26-7-13(24)20-10-3-4-12(18)11(17)6-10/h3-6H,7H2,1-2H3,(H,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.119 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: 0.0112858  Sterimol/B1: 2.22155  Sterimol/B2: 2.97152  Sterimol/B3: 3.28643
  Sterimol/B4: 7.62407  Sterimol/L: 19.6977 
 
 Surface and Volume Properties
  Accessible surface: 629.569  Positive charged surface: 322.55  Negative charged surface: 307.019  Volume: 313.875
  Hydrophobic surface: 455.611  Hydrophilic surface: 173.958
 
 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.