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OAKWOOD-ZINC02537768

 MMsINC code: MMs02545468
Type: Neutral
Formula: C11H11ClFN3
SMILES:   Clc1cccc(F)c1Cn1nc(N)cc1C
InChI:   InChI=1/C11H11ClFN3/c1-7-5-11(14)15-16(7)6-8-9(12)3-2-4-10(8)13/h2-5H,6H2,1H3,(H2,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.9953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.681 g/mol  logS: -2.85763  SlogP: 2.88092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146111  Sterimol/B1: 2.22663  Sterimol/B2: 2.97654  Sterimol/B3: 3.87754
  Sterimol/B4: 6.54082  Sterimol/L: 11.7261 
 
 Surface and Volume Properties
  Accessible surface: 414.522  Positive charged surface: 232.831  Negative charged surface: 181.691  Volume: 209
  Hydrophobic surface: 306.924  Hydrophilic surface: 107.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.