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ENAMINE-ZINC03513647

 MMsINC code: MMs01484609
Type: Neutral
Formula: C17H13ClFN3O3
SMILES:   Clc1cc(F)ccc1NC(=O)C(OC(=O)c1[nH]nc2c1cccc2)C
InChI:   InChI=1/C17H13ClFN3O3/c1-9(16(23)20-14-7-6-10(19)8-12(14)18)25-17(24)15-11-4-2-3-5-13(11)21-22-15/h2-9H,1H3,(H,20,23)(H,21,22)/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.4712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.76 g/mol  logS: -5.55516  SlogP: 3.5394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314396  Sterimol/B1: 2.36792  Sterimol/B2: 2.4615  Sterimol/B3: 4.2803
  Sterimol/B4: 6.66158  Sterimol/L: 18.733 
 
 Surface and Volume Properties
  Accessible surface: 587.851  Positive charged surface: 278.058  Negative charged surface: 304.29  Volume: 305
  Hydrophobic surface: 431.673  Hydrophilic surface: 156.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.