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CHEMBLOCK-ZINC04786578

 MMsINC code: MMs00580386
Type: Neutral
Formula: C7H7ClFN3
SMILES:   Clc1nc(NC2CC2)c(F)cn1
InChI:   InChI=1/C7H7ClFN3/c8-7-10-3-5(9)6(12-7)11-4-1-2-4/h3-4H,1-2H2,(H,10,11,12)

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Potential Energy
Epot(MMFF94)=22.8641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.605 g/mol  logS: -2.57885  SlogP: 1.8434  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0638046  Sterimol/B1: 2.77175  Sterimol/B2: 2.89935  Sterimol/B3: 3.27908
  Sterimol/B4: 5.91195  Sterimol/L: 10.4349 
 
 Surface and Volume Properties
  Accessible surface: 365.316  Positive charged surface: 195.382  Negative charged surface: 169.934  Volume: 157.875
  Hydrophobic surface: 268.084  Hydrophilic surface: 97.232
 
 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.