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CHEMBRIDGE-ZINC04955717

 MMsINC code: MMs00815084
Type: Neutral
Formula: C15H9N3O5
SMILES:   Oc1ccc([N+](=O)[O-])cc1\C=N\N1C(=O)c2c(cccc2)C1=O
InChI:   InChI=1/C15H9N3O5/c19-13-6-5-10(18(22)23)7-9(13)8-16-17-14(20)11-3-1-2-4-12(11)15(17)21/h1-8,19H/b16-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.253 g/mol  logS: -4.37015  SlogP: 1.9305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00134936  Sterimol/B1: 2.11279  Sterimol/B2: 2.28391  Sterimol/B3: 3.60993
  Sterimol/B4: 5.47433  Sterimol/L: 17.0756 
 
 Surface and Volume Properties
  Accessible surface: 511.735  Positive charged surface: 238.611  Negative charged surface: 273.123  Volume: 256.875
  Hydrophobic surface: 293.237  Hydrophilic surface: 218.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.