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NCID-ZINC04913790

 MMsINC code: MMs02415566
Type: Neutral
Formula: C12H9N3O2
SMILES:   O=[N+]([O-])c1cc(N=Nc2ccccc2)ccc1
InChI:   InChI=1/C12H9N3O2/c16-15(17)12-8-4-7-11(9-12)14-13-10-5-2-1-3-6-10/h1-9H/b14-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.4737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.223 g/mol  logS: -4.06791  SlogP: 4.0102  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.22825e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.10359  Sterimol/B3: 4.01095
  Sterimol/B4: 4.84972  Sterimol/L: 15.12 
 
 Surface and Volume Properties
  Accessible surface: 446.132  Positive charged surface: 192.225  Negative charged surface: 253.908  Volume: 209.75
  Hydrophobic surface: 362.888  Hydrophilic surface: 83.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.