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ENAMINE-ZINC06053111

 MMsINC code: MMs01652101
Type: Neutral
Formula: C19H16ClN3O4
SMILES:   Clc1ccccc1NC(=O)C=1C(NC(=O)NC=1C)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C19H16ClN3O4/c1-10-15(17(24)22-14-5-3-2-4-13(14)20)16(23-19(27)21-10)11-6-8-12(9-7-11)18(25)26/h2-9,16H,1H3,(H,22,24)(H,25,26)(H2,21,23,27)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.807 g/mol  logS: -4.80951  SlogP: 3.4003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22712  Sterimol/B1: 2.5415  Sterimol/B2: 3.89411  Sterimol/B3: 5.07666
  Sterimol/B4: 10.296  Sterimol/L: 13.3676 
 
 Surface and Volume Properties
  Accessible surface: 590.38  Positive charged surface: 299.536  Negative charged surface: 290.844  Volume: 334.625
  Hydrophobic surface: 379.441  Hydrophilic surface: 210.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs01652102
ENAMINE-ZINC06053111