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PUBCHEM-ZINC06475311

 MMsINC code: MMs03755204
Type: Ionized
Formula: C20H16N3O5-
SMILES:   O1c2cc(ccc2OC1)\C=C/1\NC(=NC\1=O)NC(Cc1ccccc1)C(=O)[O-]
InChI:   InChI=1/C20H17N3O5/c24-18-14(9-13-6-7-16-17(10-13)28-11-27-16)21-20(23-18)22-15(19(25)26)8-12-4-2-1-3-5-12/h1-7,9-10,15H,8,11H2,(H,25,26)(H2,21,22,23,24)/p-1/b14-9-/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.364 g/mol  logS: -4.61528  SlogP: 0.19277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.099292  Sterimol/B1: 2.56492  Sterimol/B2: 3.43245  Sterimol/B3: 5.26152
  Sterimol/B4: 8.94454  Sterimol/L: 16.4794 
 
 Surface and Volume Properties
  Accessible surface: 603.503  Positive charged surface: 346.787  Negative charged surface: 256.716  Volume: 338.75
  Hydrophobic surface: 389.364  Hydrophilic surface: 214.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs03755203
PUBCHEM-ZINC06475311