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PUBCHEM-ZINC00094286

 MMsINC code: MMs02632371
Type: Neutral
Formula: C18H12N4O4
SMILES:   o1cccc1-c1nc2n(C=CC=C2)c1\N=C\c1cccc([N+](=O)[O-])c1O
InChI:   InChI=1/C18H12N4O4/c23-17-12(5-3-6-13(17)22(24)25)11-19-18-16(14-7-4-10-26-14)20-15-8-1-2-9-21(15)18/h1-11,23H/b19-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.138 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: 0.135624  Sterimol/B1: 3.12586  Sterimol/B2: 4.44618  Sterimol/B3: 4.71087
  Sterimol/B4: 9.86971  Sterimol/L: 15.0653 
 
 Surface and Volume Properties
  Accessible surface: 581.761  Positive charged surface: 275.266  Negative charged surface: 306.495  Volume: 307
  Hydrophobic surface: 447.758  Hydrophilic surface: 134.003
 
 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.