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PUBCHEM-ZINC04976074

 MMsINC code: MMs03186981
Type: Neutral
Formula: C14H12N4O4
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])ccc1N\N=C\c1cc(ccc1)C
InChI:   InChI=1/C14H12N4O4/c1-10-3-2-4-11(7-10)9-15-16-13-6-5-12(17(19)20)8-14(13)18(21)22/h2-9,16H,1H3/b15-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.274 g/mol  logS: -5.06129  SlogP: 3.25742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00410768  Sterimol/B1: 2.51727  Sterimol/B2: 2.56209  Sterimol/B3: 4.45247
  Sterimol/B4: 5.26757  Sterimol/L: 17.3742 
 
 Surface and Volume Properties
  Accessible surface: 524.397  Positive charged surface: 227.988  Negative charged surface: 296.409  Volume: 263.375
  Hydrophobic surface: 333.915  Hydrophilic surface: 190.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.