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PUBCHEM-ZINC06444454

 MMsINC code: MMs03735412
Type: Neutral
Formula: C7H6N6O5
SMILES:   O=C1Nc2c(N1)c([N+](=O)[O-])c(N)c([N+](=O)[O-])c2N
InChI:   InChI=1/C7H6N6O5/c8-1-3-4(11-7(14)10-3)6(13(17)18)2(9)5(1)12(15)16/h8-9H2,(H2,10,11,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.162 g/mol  logS: -2.62877  SlogP: 0.6248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389003  Sterimol/B1: 2.86544  Sterimol/B2: 2.86845  Sterimol/B3: 3.33571
  Sterimol/B4: 6.65803  Sterimol/L: 11.2386 
 
 Surface and Volume Properties
  Accessible surface: 388.807  Positive charged surface: 170.707  Negative charged surface: 218.1  Volume: 181.75
  Hydrophobic surface: 39.9484  Hydrophilic surface: 348.8586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.