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IBS-ZINC05066034

MMsINC code: MMs01920560

Type: Ionized
Formula: C17H17N2O3-
SMILES:   Oc1cc(C)c(N=Nc2ccccc2C(=O)[O-])cc1C(C)C
InChI:   InChI=1/C17H18N2O3/c1-10(2)13-9-15(11(3)8-16(13)20)19-18-14-7-5-4-6-12(14)17(21)22/h4-10,20H,1-3H3,(H,21,22)/p-1/b19-18+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=59.1134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.334 g/mol  logS: -4.49696  SlogP: 3.60292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537314  Sterimol/B1: 2.42564  Sterimol/B2: 3.47115  Sterimol/B3: 3.7304
  Sterimol/B4: 8.88449  Sterimol/L: 14.3014 
 
 Surface and Volume Properties
  Accessible surface: 533.885  Positive charged surface: 289.257  Negative charged surface: 244.628  Volume: 291.875
  Hydrophobic surface: 395.814  Hydrophilic surface: 138.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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MMs01920559
IBS-ZINC05066034