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ENAMINE-ZINC05271669

 MMsINC code: MMs01606857
Type: Tautomer
Formula: C21H19N3O3
SMILES:   O(C(=O)c1nc2n(c1)C=CC(=C2)C)C(C(=O)c1c2c([nH]c1C)cccc2)C
InChI:   InChI=1/C21H19N3O3/c1-12-8-9-24-11-17(23-18(24)10-12)21(26)27-14(3)20(25)19-13(2)22-16-7-5-4-6-15(16)19/h4-11,14,22H,1-3H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.401 g/mol  logS: -4.51052  SlogP: 3.98862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564072  Sterimol/B1: 2.48612  Sterimol/B2: 3.86922  Sterimol/B3: 5.54689
  Sterimol/B4: 6.14551  Sterimol/L: 19.9936 
 
 Surface and Volume Properties
  Accessible surface: 640.032  Positive charged surface: 342.803  Negative charged surface: 293.891  Volume: 344.75
  Hydrophobic surface: 497.331  Hydrophilic surface: 142.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01606856
ENAMINE-ZINC05271669