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PUBCHEM-ZINC05252573

 MMsINC code: MMs03228315
Type: Neutral
Formula: C12H8N6O3
SMILES:   o1nc2c(n1)ccc(N=Nc1ccc([N+](=O)[O-])cc1)c2N
InChI:   InChI=1/C12H8N6O3/c13-11-9(5-6-10-12(11)17-21-16-10)15-14-7-1-3-8(4-2-7)18(19)20/h1-6H,13H2/b15-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.235 g/mol  logS: -4.24344  SlogP: 3.1286  Reactive groups: 0
 
 Topological Properties
  Globularity: 5.49517e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.10301  Sterimol/B3: 2.82798
  Sterimol/B4: 5.80564  Sterimol/L: 16.4483 
 
 Surface and Volume Properties
  Accessible surface: 471.726  Positive charged surface: 217.446  Negative charged surface: 254.28  Volume: 231.875
  Hydrophobic surface: 242.217  Hydrophilic surface: 229.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.