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ASINEX-ZINC00970902

 MMsINC code: MMs00226728
Type: Neutral
Formula: C18H13N3O5
SMILES:   Oc1c2c(ccc1C(=O)NNC(=O)c1ccc([N+](=O)[O-])cc1)cccc2
InChI:   InChI=1/C18H13N3O5/c22-16-14-4-2-1-3-11(14)7-10-15(16)18(24)20-19-17(23)12-5-8-13(9-6-12)21(25)26/h1-10,22H,(H,19,23)(H,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.318 g/mol  logS: -5.88956  SlogP: 2.5284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00068842  Sterimol/B1: 2.14041  Sterimol/B2: 2.15754  Sterimol/B3: 3.98246
  Sterimol/B4: 4.40575  Sterimol/L: 20.403 
 
 Surface and Volume Properties
  Accessible surface: 580.111  Positive charged surface: 254.301  Negative charged surface: 314.738  Volume: 303.75
  Hydrophobic surface: 375.988  Hydrophilic surface: 204.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.