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ENAMINE-ZINC03515380

 MMsINC code: MMs01485787
Type: Neutral
Formula: C18H17N3O5
SMILES:   o1nc(-n2c(C)c(cc2C)C(=O)COc2ccc([N+](=O)[O-])cc2)cc1C
InChI:   InChI=1/C18H17N3O5/c1-11-8-16(13(3)20(11)18-9-12(2)26-19-18)17(22)10-25-15-6-4-14(5-7-15)21(23)24/h4-9H,10H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.35 g/mol  logS: -4.38361  SlogP: 3.56046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116783  Sterimol/B1: 2.22204  Sterimol/B2: 2.63611  Sterimol/B3: 3.2278
  Sterimol/B4: 7.00405  Sterimol/L: 20.8816 
 
 Surface and Volume Properties
  Accessible surface: 611.758  Positive charged surface: 296.118  Negative charged surface: 315.641  Volume: 322
  Hydrophobic surface: 461.072  Hydrophilic surface: 150.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.