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ENAMINE-ZINC06942664

 MMsINC code: MMs01715401
Type: Neutral
Formula: C21H19N3O4
SMILES:   O(Cc1ccc([N+](=O)[O-])cc1)C(=O)\C=C\c1c(n(nc1C)-c1ccccc1)C
InChI:   InChI=1/C21H19N3O4/c1-15-20(16(2)23(22-15)18-6-4-3-5-7-18)12-13-21(25)28-14-17-8-10-19(11-9-17)24(26)27/h3-13H,14H2,1-2H3/b13-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.4 g/mol  logS: -5.61125  SlogP: 4.42034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551364  Sterimol/B1: 2.13039  Sterimol/B2: 2.24379  Sterimol/B3: 6.10244
  Sterimol/B4: 6.22996  Sterimol/L: 21.5028 
 
 Surface and Volume Properties
  Accessible surface: 666.89  Positive charged surface: 336.071  Negative charged surface: 330.818  Volume: 355.25
  Hydrophobic surface: 520.628  Hydrophilic surface: 146.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.