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CHEMDIV-ZINC05152746

 MMsINC code: MMs00993437
Type: Neutral
Formula: C18H9FN4O2
SMILES:   Fc1ccc(N2C=3N=C4N(C=CC=C4)C(=O)C=3C=C(C#N)C2=O)cc1
InChI:   InChI=1/C18H9FN4O2/c19-12-4-6-13(7-5-12)23-16-14(9-11(10-20)17(23)24)18(25)22-8-2-1-3-15(22)21-16/h1-9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.294 g/mol  logS: -5.07923  SlogP: 2.15808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0805733  Sterimol/B1: 2.51784  Sterimol/B2: 3.62221  Sterimol/B3: 3.62434
  Sterimol/B4: 10.1812  Sterimol/L: 13.364 
 
 Surface and Volume Properties
  Accessible surface: 528.637  Positive charged surface: 256.42  Negative charged surface: 272.217  Volume: 287.5
  Hydrophobic surface: 368.957  Hydrophilic surface: 159.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.