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PUBCHEM-ZINC05378890

 MMsINC code: MMs03251652
Type: Neutral
Formula: C7H5N3O4
SMILES:   O=Nc1cc(C)c([N+](=O)[O-])cc1N=O
InChI:   InChI=1/C7H5N3O4/c1-4-2-5(8-11)6(9-12)3-7(4)10(13)14/h2-3H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.134 g/mol  logS: -3.24946  SlogP: 2.69902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02759  Sterimol/B1: 2.38681  Sterimol/B2: 2.50832  Sterimol/B3: 2.98105
  Sterimol/B4: 5.65236  Sterimol/L: 9.96749 
 
 Surface and Volume Properties
  Accessible surface: 341.503  Positive charged surface: 103.906  Negative charged surface: 237.597  Volume: 151
  Hydrophobic surface: 250.961  Hydrophilic surface: 90.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.