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PUBCHEM-ZINC06096604

 MMsINC code: MMs03542711
Type: Ionized
Formula: C21H17N2O3-
SMILES:   Oc1ccc(N=Nc2ccccc2)cc1C(Cc1ccccc1)C(=O)[O-]
InChI:   InChI=1/C21H18N2O3/c24-20-12-11-17(23-22-16-9-5-2-6-10-16)14-18(20)19(21(25)26)13-15-7-3-1-4-8-15/h1-12,14,19,24H,13H2,(H,25,26)/p-1/b23-22+/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.4576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.378 g/mol  logS: -4.91098  SlogP: 3.88377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522387  Sterimol/B1: 3.32666  Sterimol/B2: 3.56027  Sterimol/B3: 4.91803
  Sterimol/B4: 7.86138  Sterimol/L: 18.3587 
 
 Surface and Volume Properties
  Accessible surface: 609.668  Positive charged surface: 303.187  Negative charged surface: 306.481  Volume: 334.5
  Hydrophobic surface: 525.094  Hydrophilic surface: 84.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03542710
PUBCHEM-ZINC06096604