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CHEMBLOCK-ZINC00068717

 MMsINC code: MMs00493518
Type: Tautomer
Formula: C17H15N3O2
SMILES:   O=[N+]([O-])c1cc(\N=C/c2c3c([nH]c2C)cccc3)ccc1C
InChI:   InChI=1/C17H15N3O2/c1-11-7-8-13(9-17(11)20(21)22)18-10-15-12(2)19-16-6-4-3-5-14(15)16/h3-10,19H,1-2H3/b18-10-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.326 g/mol  logS: -4.86361  SlogP: 4.44354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.27561  Sterimol/B1: 2.47141  Sterimol/B2: 3.89271  Sterimol/B3: 5.6477
  Sterimol/B4: 6.07012  Sterimol/L: 12.7675 
 
 Surface and Volume Properties
  Accessible surface: 486.731  Positive charged surface: 270.092  Negative charged surface: 214.137  Volume: 278.125
  Hydrophobic surface: 362.764  Hydrophilic surface: 123.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  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:


MMs00493517
CHEMBLOCK-ZINC00068717