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IBS-ZINC02195851

 MMsINC code: MMs01798785
Type: Ionized
Formula: C17H16N3O5-
SMILES:   O=C1N(CC=C)C(=O)NC(=O)C1/C(/Nc1ccc(cc1)C(=O)[O-])=C\C
InChI:   InChI=1/C17H17N3O5/c1-3-9-20-15(22)13(14(21)19-17(20)25)12(4-2)18-11-7-5-10(6-8-11)16(23)24/h3-8,13,18H,1,9H2,2H3,(H,23,24)(H,19,21,25)/p-1/b12-4+/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.0377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.331 g/mol  logS: -3.07389  SlogP: 0.2464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218878  Sterimol/B1: 2.41083  Sterimol/B2: 2.55752  Sterimol/B3: 6.79359
  Sterimol/B4: 7.31128  Sterimol/L: 16.3095 
 
 Surface and Volume Properties
  Accessible surface: 574.397  Positive charged surface: 302.78  Negative charged surface: 271.616  Volume: 309.75
  Hydrophobic surface: 298.517  Hydrophilic surface: 275.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs01798784
IBS-ZINC02195851