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PUBCHEM-ZINC06188446

 MMsINC code: MMs03589736
Type: Neutral
Formula: C18H12N4O4
SMILES:   o1cccc1-c1nc2n(C=CC=C2)c1\N=C\c1cc([N+](=O)[O-])ccc1O
InChI:   InChI=1/C18H12N4O4/c23-14-7-6-13(22(24)25)10-12(14)11-19-18-17(15-4-3-9-26-15)20-16-5-1-2-8-21(16)18/h1-11,23H/b19-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.318 g/mol  logS: -5.24263  SlogP: 4.005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129348  Sterimol/B1: 3.09669  Sterimol/B2: 4.39402  Sterimol/B3: 4.61634
  Sterimol/B4: 9.87719  Sterimol/L: 15.6098 
 
 Surface and Volume Properties
  Accessible surface: 587.286  Positive charged surface: 274.363  Negative charged surface: 312.923  Volume: 308
  Hydrophobic surface: 437.6  Hydrophilic surface: 149.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.