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ENAMINE-ZINC03173298

 MMsINC code: MMs01294965
Type: Tautomer
Formula: C21H15N3O2
SMILES:   O(c1cc(ccc1)\C=N/N=C/1\c2c(N=C\1O)cccc2)c1ccccc1
InChI:   InChI=1/C21H15N3O2/c25-21-20(18-11-4-5-12-19(18)23-21)24-22-14-15-7-6-10-17(13-15)26-16-8-2-1-3-9-16/h1-14H,(H,23,24,25)/b22-14-

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Potential Energy
Epot(MMFF94)=152.61 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.37 g/mol  logS: -5.84338  SlogP: 4.9037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606742  Sterimol/B1: 2.84262  Sterimol/B2: 2.95545  Sterimol/B3: 4.64361
  Sterimol/B4: 8.63528  Sterimol/L: 15.5709 
 
 Surface and Volume Properties
  Accessible surface: 588.379  Positive charged surface: 348.647  Negative charged surface: 239.732  Volume: 325.375
  Hydrophobic surface: 479.735  Hydrophilic surface: 108.644
 
 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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Parent related molecule:


MMs01294964
ENAMINE-ZINC03173298