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PUBCHEM-ZINC05583366

 MMsINC code: MMs03314046
Type: Neutral
Formula: C10H9N7O3
SMILES:   o1nc(/C(=N/N=C/c2ccccc2[N+](=O)[O-])/N)c(n1)N
InChI:   InChI=1/C10H9N7O3/c11-9(8-10(12)16-20-15-8)14-13-5-6-3-1-2-4-7(6)17(18)19/h1-5H,(H2,11,14)(H2,12,16)/b13-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.228 g/mol  logS: -3.35337  SlogP: 0.2994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00349964  Sterimol/B1: 2.097  Sterimol/B2: 2.45975  Sterimol/B3: 2.53135
  Sterimol/B4: 6.75259  Sterimol/L: 14.9178 
 
 Surface and Volume Properties
  Accessible surface: 472.435  Positive charged surface: 250.587  Negative charged surface: 221.848  Volume: 223.375
  Hydrophobic surface: 157.407  Hydrophilic surface: 315.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.