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PUBCHEM-ZINC04558895

 MMsINC code: MMs03134068
Type: Neutral
Formula: C8H9N3O4
SMILES:   O=[N+]([O-])c1cccc([N+](=O)[O-])c1NCC
InChI:   InChI=1/C8H9N3O4/c1-2-9-8-6(10(12)13)4-3-5-7(8)11(14)15/h3-5,9H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.177 g/mol  logS: -3.08901  SlogP: 1.9348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685946  Sterimol/B1: 2.49531  Sterimol/B2: 2.8035  Sterimol/B3: 5.17518
  Sterimol/B4: 5.48817  Sterimol/L: 10.9748 
 
 Surface and Volume Properties
  Accessible surface: 373.851  Positive charged surface: 174.335  Negative charged surface: 199.516  Volume: 175.375
  Hydrophobic surface: 202.66  Hydrophilic surface: 171.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.