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PUBCHEM-ZINC05819345

 MMsINC code: MMs03398449
Type: Ionized
Formula: C21H16N3O2-
SMILES:   O=C([O-])C1NC(c2nc[nH]c2C1)c1c2c(cc3c1cccc3)cccc2
InChI:   InChI=1/C21H17N3O2/c25-21(26)17-10-16-19(23-11-22-16)20(24-17)18-14-7-3-1-5-12(14)9-13-6-2-4-8-15(13)18/h1-9,11,17,20,24H,10H2,(H,22,23)(H,25,26)/p-1/t17-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.378 g/mol  logS: -5.99926  SlogP: 2.16517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221779  Sterimol/B1: 2.54197  Sterimol/B2: 4.18785  Sterimol/B3: 5.79928
  Sterimol/B4: 9.9644  Sterimol/L: 12.9203 
 
 Surface and Volume Properties
  Accessible surface: 550.707  Positive charged surface: 322.229  Negative charged surface: 211.677  Volume: 322.625
  Hydrophobic surface: 421.414  Hydrophilic surface: 129.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03398448
PUBCHEM-ZINC05819345