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PUBCHEM-ZINC00692901

 MMsINC code: MMs02729391
Type: Ionized
Formula: C23H16N3O5-
SMILES:   O=C1N(Cc2cccnc2)C(=O)c2c1cc(cc2)C(=O)NCc1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C23H17N3O5/c27-20(25-12-14-3-5-16(6-4-14)23(30)31)17-7-8-18-19(10-17)22(29)26(21(18)28)13-15-2-1-9-24-11-15/h1-11H,12-13H2,(H,25,27)(H,30,31)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.397 g/mol  logS: -4.58837  SlogP: 1.7041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478511  Sterimol/B1: 3.24447  Sterimol/B2: 3.38927  Sterimol/B3: 4.48071
  Sterimol/B4: 5.66448  Sterimol/L: 21.0603 
 
 Surface and Volume Properties
  Accessible surface: 684.347  Positive charged surface: 377.531  Negative charged surface: 306.817  Volume: 375.75
  Hydrophobic surface: 452.67  Hydrophilic surface: 231.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs02729390
PUBCHEM-ZINC00692901