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CHEMDIV-ZINC06781211

 MMsINC code: MMs01021652
Type: Neutral
Formula: C21H15FN4O2
SMILES:   Fc1ccc(cc1)CN1c2n(-c3c(cccc3)C1=O)c(nn2)-c1oc(cc1)C
InChI:   InChI=1/C21H15FN4O2/c1-13-6-11-18(28-13)19-23-24-21-25(12-14-7-9-15(22)10-8-14)20(27)16-4-2-3-5-17(16)26(19)21/h2-11H,12H2,1H3

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Potential Energy
Epot(MMFF94)=90.2924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.375 g/mol  logS: -7.15087  SlogP: 4.40162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725517  Sterimol/B1: 3.94854  Sterimol/B2: 3.99615  Sterimol/B3: 4.55392
  Sterimol/B4: 6.60902  Sterimol/L: 15.9968 
 
 Surface and Volume Properties
  Accessible surface: 594.005  Positive charged surface: 300.796  Negative charged surface: 293.209  Volume: 334.625
  Hydrophobic surface: 515.764  Hydrophilic surface: 78.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.