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ENAMINE-ZINC03336816

 MMsINC code: MMs01380382
Type: Neutral
Formula: C16H13ClFN3O
SMILES:   Clc1cccc(F)c1CN(C(=O)c1nc2n(c1)C=CC=C2)C
InChI:   InChI=1/C16H13ClFN3O/c1-20(9-11-12(17)5-4-6-13(11)18)16(22)14-10-21-8-3-2-7-15(21)19-14/h2-8,10H,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.751 g/mol  logS: -3.60595  SlogP: 3.7117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0806151  Sterimol/B1: 2.89246  Sterimol/B2: 3.43273  Sterimol/B3: 4.20463
  Sterimol/B4: 6.07161  Sterimol/L: 15.1741 
 
 Surface and Volume Properties
  Accessible surface: 511.855  Positive charged surface: 277.291  Negative charged surface: 234.564  Volume: 278.875
  Hydrophobic surface: 460.072  Hydrophilic surface: 51.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.