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CHEMDIV-ZINC06791769

 MMsINC code: MMs01024056
Type: Neutral
Formula: C16H15FN4O2
SMILES:   Fc1ccc(Nc2nc(N)c3cc(OC)c(OC)cc3n2)cc1
InChI:   InChI=1/C16H15FN4O2/c1-22-13-7-11-12(8-14(13)23-2)20-16(21-15(11)18)19-10-5-3-9(17)4-6-10/h3-8H,1-2H3,(H3,18,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.32 g/mol  logS: -4.78436  SlogP: 3.1119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196771  Sterimol/B1: 1.969  Sterimol/B2: 2.49186  Sterimol/B3: 3.06496
  Sterimol/B4: 7.55535  Sterimol/L: 15.812 
 
 Surface and Volume Properties
  Accessible surface: 546.322  Positive charged surface: 377.485  Negative charged surface: 162.885  Volume: 282.5
  Hydrophobic surface: 408.518  Hydrophilic surface: 137.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.