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IBS-ZINC02429757

 MMsINC code: MMs01861341
Type: Neutral
Formula: C20H18FN3O3
SMILES:   Fc1ccc(NC2=NC(=O)N3C(=C2)c2cc(OC)c(OC)cc2CC3)cc1
InChI:   InChI=1/C20H18FN3O3/c1-26-17-9-12-7-8-24-16(15(12)10-18(17)27-2)11-19(23-20(24)25)22-14-5-3-13(21)4-6-14/h3-6,9-11H,7-8H2,1-2H3,(H,22,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.0881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.38 g/mol  logS: -4.872  SlogP: 3.68607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204979  Sterimol/B1: 2.39697  Sterimol/B2: 3.76459  Sterimol/B3: 4.67479
  Sterimol/B4: 6.70764  Sterimol/L: 18.9511 
 
 Surface and Volume Properties
  Accessible surface: 608.977  Positive charged surface: 409.642  Negative charged surface: 199.335  Volume: 329.75
  Hydrophobic surface: 516.566  Hydrophilic surface: 92.411
 
 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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Ions/Tautomers related molecules: no related molecules available.