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CHEMDIV-ZINC06809475

 MMsINC code: MMs01037034
Type: Neutral
Formula: C18H9FN4O2
SMILES:   Fc1ccccc1N1C=2N=C3N(C=CC=C3)C(=O)C=2C=C(C#N)C1=O
InChI:   InChI=1/C18H9FN4O2/c19-13-5-1-2-6-14(13)23-16-12(9-11(10-20)17(23)24)18(25)22-8-4-3-7-15(22)21-16/h1-9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.6941 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: 0.0845979  Sterimol/B1: 2.42509  Sterimol/B2: 3.16655  Sterimol/B3: 5.06841
  Sterimol/B4: 9.44578  Sterimol/L: 13.1571 
 
 Surface and Volume Properties
  Accessible surface: 532.002  Positive charged surface: 252.813  Negative charged surface: 279.189  Volume: 285.5
  Hydrophobic surface: 372.397  Hydrophilic surface: 159.605
 
 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.