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IBS-ZINC06660049

 MMsINC code: MMs01960383
Type: Neutral
Formula: C18H16FN3O2
SMILES:   Fc1cc(NC(=O)CCCN2C=Nc3c(cccc3)C2=O)ccc1
InChI:   InChI=1/C18H16FN3O2/c19-13-5-3-6-14(11-13)21-17(23)9-4-10-22-12-20-16-8-2-1-7-15(16)18(22)24/h1-3,5-8,11-12H,4,9-10H2,(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.9938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.343 g/mol  logS: -4.35684  SlogP: 3.3602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608836  Sterimol/B1: 2.79851  Sterimol/B2: 2.87794  Sterimol/B3: 5.10028
  Sterimol/B4: 5.45417  Sterimol/L: 18.6507 
 
 Surface and Volume Properties
  Accessible surface: 577.734  Positive charged surface: 340.722  Negative charged surface: 237.012  Volume: 298.875
  Hydrophobic surface: 471.265  Hydrophilic surface: 106.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.