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PUBCHEM-ZINC04681034

 MMsINC code: MMs03155085
Type: Neutral
Formula: C19H17ClN4O4
SMILES:   Clc1ccc(NC(=O)COCC(=O)NNC(=O)c2[nH]c3c(c2)cccc3)cc1
InChI:   InChI=1/C19H17ClN4O4/c20-13-5-7-14(8-6-13)21-17(25)10-28-11-18(26)23-24-19(27)16-9-12-3-1-2-4-15(12)22-16/h1-9,22H,10-11H2,(H,21,25)(H,23,26)(H,24,27)

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Potential Energy
Epot(MMFF94)=109.324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.822 g/mol  logS: -5.13168  SlogP: 2.2376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00566996  Sterimol/B1: 2.69563  Sterimol/B2: 2.83413  Sterimol/B3: 4.02567
  Sterimol/B4: 5.58401  Sterimol/L: 23.9715 
 
 Surface and Volume Properties
  Accessible surface: 694.151  Positive charged surface: 358.21  Negative charged surface: 330.377  Volume: 352.5
  Hydrophobic surface: 506.179  Hydrophilic surface: 187.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.