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CHEMBLOCK-ZINC00089473

 MMsINC code: MMs00496001
Type: Neutral
Formula: C13H9N3O2
SMILES:   O=[N+]([O-])c1cc2nn(cc2cc1)-c1ccccc1
InChI:   InChI=1/C13H9N3O2/c17-16(18)12-7-6-10-9-15(14-13(10)8-12)11-4-2-1-3-5-11/h1-9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.234 g/mol  logS: -4.1757  SlogP: 2.9337  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.73174e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09952  Sterimol/B3: 3.71131
  Sterimol/B4: 4.52789  Sterimol/L: 15.3781 
 
 Surface and Volume Properties
  Accessible surface: 437.925  Positive charged surface: 175.279  Negative charged surface: 257.018  Volume: 218.5
  Hydrophobic surface: 317.297  Hydrophilic surface: 120.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.