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ENAMINE-ZINC06086735

 MMsINC code: MMs01655329
Type: Neutral
Formula: C18H16N4O5
SMILES:   O(C)c1cc(NC(=O)CN2C=Nc3c(cccc3)C2=O)c(cc1[N+](=O)[O-])C
InChI:   InChI=1/C18H16N4O5/c1-11-7-15(22(25)26)16(27-2)8-14(11)20-17(23)9-21-10-19-13-6-4-3-5-12(13)18(21)24/h3-8,10H,9H2,1-2H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=102.738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.349 g/mol  logS: -4.97925  SlogP: 2.66612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557999  Sterimol/B1: 2.02154  Sterimol/B2: 3.67824  Sterimol/B3: 3.95875
  Sterimol/B4: 8.56367  Sterimol/L: 17.5671 
 
 Surface and Volume Properties
  Accessible surface: 600.949  Positive charged surface: 362.801  Negative charged surface: 238.148  Volume: 322.875
  Hydrophobic surface: 427.31  Hydrophilic surface: 173.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.