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CHEMBLOCK-ZINC00068717

 MMsINC code: MMs00493517
Type: Neutral
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)=78.1852 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: 0.0331567  Sterimol/B1: 2.82964  Sterimol/B2: 3.60165  Sterimol/B3: 3.76698
  Sterimol/B4: 6.18505  Sterimol/L: 16.1762 
 
 Surface and Volume Properties
  Accessible surface: 534.446  Positive charged surface: 274.961  Negative charged surface: 254.212  Volume: 280.875
  Hydrophobic surface: 418.678  Hydrophilic surface: 115.768
 
 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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Ions/Tautomers related molecules


MMs00493518
CHEMBLOCK-ZINC00068717