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PUBCHEM-ZINC05328836

 MMsINC code: MMs03240830
Type: Neutral
Formula: C6H6N4O3
SMILES:   O=NN(C)c1cccnc1[N+](=O)[O-]
InChI:   InChI=1/C6H6N4O3/c1-9(8-11)5-3-2-4-7-6(5)10(12)13/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.139 g/mol  logS: -1.45804  SlogP: 1.1074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862679  Sterimol/B1: 2.40328  Sterimol/B2: 2.64956  Sterimol/B3: 3.79465
  Sterimol/B4: 6.2755  Sterimol/L: 10.22 
 
 Surface and Volume Properties
  Accessible surface: 336.78  Positive charged surface: 175.557  Negative charged surface: 161.224  Volume: 145.75
  Hydrophobic surface: 244.449  Hydrophilic surface: 92.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.