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ENAMINE-ZINC07141025

 MMsINC code: MMs01722665
Type: Neutral
Formula: C22H17FN4O
SMILES:   Fc1cc(\C(=N/Nc2ccccc2)\c2cn(nc2)-c2ccccc2)c(O)cc1
InChI:   InChI=1/C22H17FN4O/c23-17-11-12-21(28)20(13-17)22(26-25-18-7-3-1-4-8-18)16-14-24-27(15-16)19-9-5-2-6-10-19/h1-15,25,28H/b26-22-

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Potential Energy
Epot(MMFF94)=117.091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.403 g/mol  logS: -5.16055  SlogP: 4.5815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464518  Sterimol/B1: 2.4807  Sterimol/B2: 3.81663  Sterimol/B3: 4.14231
  Sterimol/B4: 10.9481  Sterimol/L: 16.6194 
 
 Surface and Volume Properties
  Accessible surface: 643.997  Positive charged surface: 328.226  Negative charged surface: 315.771  Volume: 353.75
  Hydrophobic surface: 568.447  Hydrophilic surface: 75.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.