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NCID-ZINC06041255

 MMsINC code: MMs02519460
Type: Ionized
Formula: C18H12N3O4-
SMILES:   O=C/1Nc2c(cccc2)\C\1=C\1/Nc2c(cccc2)/C/1=N/OCC(=O)[O-]
InChI:   InChI=1/C18H13N3O4/c22-14(23)9-25-21-16-11-6-2-4-8-13(11)19-17(16)15-10-5-1-3-7-12(10)20-18(15)24/h1-8,19H,9H2,(H,20,24)(H,22,23)/p-1/b17-15-,21-16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.311 g/mol  logS: -4.81872  SlogP: 0.9461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0105909  Sterimol/B1: 2.92992  Sterimol/B2: 2.97443  Sterimol/B3: 4.85068
  Sterimol/B4: 7.12174  Sterimol/L: 14.5906 
 
 Surface and Volume Properties
  Accessible surface: 546.741  Positive charged surface: 289.401  Negative charged surface: 257.34  Volume: 296.375
  Hydrophobic surface: 357.674  Hydrophilic surface: 189.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs02519459
NCID-ZINC06041255