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CHEMBRIDGE-ZINC04825564

 MMsINC code: MMs00793912
Type: Neutral
Formula: C18H16N4O5
SMILES:   O(C)c1cc([N+](=O)[O-])ccc1NC(=O)CCN1C=Nc2c(cccc2)C1=O
InChI:   InChI=1/C18H16N4O5/c1-27-16-10-12(22(25)26)6-7-15(16)20-17(23)8-9-21-11-19-14-5-3-2-4-13(14)18(21)24/h2-7,10-11H,8-9H2,1H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=84.6696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.349 g/mol  logS: -4.7007  SlogP: 2.7478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331683  Sterimol/B1: 2.48044  Sterimol/B2: 2.90433  Sterimol/B3: 4.12006
  Sterimol/B4: 7.39724  Sterimol/L: 20.0348 
 
 Surface and Volume Properties
  Accessible surface: 621.188  Positive charged surface: 371.194  Negative charged surface: 249.993  Volume: 322.625
  Hydrophobic surface: 429.557  Hydrophilic surface: 191.631
 
 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.