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ASINEX-ZINC00863728

 MMsINC code: MMs00198498
Type: Neutral
Formula: C18H12N4O5
SMILES:   O(C)c1ccccc1N1C2=NC(=O)NC(=O)C2=Cc2cc([N+](=O)[O-])ccc12
InChI:   InChI=1/C18H12N4O5/c1-27-15-5-3-2-4-14(15)21-13-7-6-11(22(25)26)8-10(13)9-12-16(21)19-18(24)20-17(12)23/h2-9H,1H3,(H,20,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.317 g/mol  logS: -5.64271  SlogP: 2.7868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.244434  Sterimol/B1: 2.45476  Sterimol/B2: 4.22978  Sterimol/B3: 7.43083
  Sterimol/B4: 7.88598  Sterimol/L: 13.6137 
 
 Surface and Volume Properties
  Accessible surface: 562.821  Positive charged surface: 296.715  Negative charged surface: 266.106  Volume: 305.375
  Hydrophobic surface: 338.776  Hydrophilic surface: 224.045
 
 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.