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ENAMINE-ZINC03519854

 MMsINC code: MMs01488194
Type: Neutral
Formula: C17H14ClN3O3
SMILES:   Clc1cc(NC(=O)COC(=O)c2[nH]nc3c2cccc3)ccc1C
InChI:   InChI=1/C17H14ClN3O3/c1-10-6-7-11(8-13(10)18)19-15(22)9-24-17(23)16-12-4-2-3-5-14(12)20-21-16/h2-8H,9H2,1H3,(H,19,22)(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.77 g/mol  logS: -5.09344  SlogP: 3.32022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00977921  Sterimol/B1: 2.70538  Sterimol/B2: 3.02437  Sterimol/B3: 3.20139
  Sterimol/B4: 5.01933  Sterimol/L: 19.715 
 
 Surface and Volume Properties
  Accessible surface: 590.063  Positive charged surface: 307.735  Negative charged surface: 276.21  Volume: 303.625
  Hydrophobic surface: 435.11  Hydrophilic surface: 154.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.