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IBS-ZINC05210280

 MMsINC code: MMs01931564
Type: Neutral
Formula: C17H15ClFN3O
SMILES:   Clc1cc(NC(=O)CCn2c3c(nc2C)cccc3)ccc1F
InChI:   InChI=1/C17H15ClFN3O/c1-11-20-15-4-2-3-5-16(15)22(11)9-8-17(23)21-12-6-7-14(19)13(18)10-12/h2-7,10H,8-9H2,1H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.778 g/mol  logS: -4.5985  SlogP: 4.43242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503556  Sterimol/B1: 2.23629  Sterimol/B2: 2.95242  Sterimol/B3: 3.67982
  Sterimol/B4: 8.18532  Sterimol/L: 17.0445 
 
 Surface and Volume Properties
  Accessible surface: 573.011  Positive charged surface: 288.915  Negative charged surface: 284.096  Volume: 298
  Hydrophobic surface: 504.946  Hydrophilic surface: 68.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.