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ENAMINE-ZINC03415452

 MMsINC code: MMs01428469
Type: Neutral
Formula: C17H14ClN3O3
SMILES:   Clc1cc(C)c(NC(=O)COC(=O)c2[nH]nc3c2cccc3)cc1
InChI:   InChI=1/C17H14ClN3O3/c1-10-8-11(18)6-7-13(10)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)=87.0881 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: 0.00931919  Sterimol/B1: 2.05586  Sterimol/B2: 2.20235  Sterimol/B3: 3.20779
  Sterimol/B4: 6.71892  Sterimol/L: 19.7607 
 
 Surface and Volume Properties
  Accessible surface: 585.429  Positive charged surface: 298.413  Negative charged surface: 281.176  Volume: 302.375
  Hydrophobic surface: 441.103  Hydrophilic surface: 144.326
 
 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.