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CHEMBLOCK-ZINC01427151

 MMsINC code: MMs00521647
Type: Neutral
Formula: C13H13ClFN3O2
SMILES:   Clc1cc(NCN2C(=O)C3N(CCC3)C2=O)ccc1F
InChI:   InChI=1/C13H13ClFN3O2/c14-9-6-8(3-4-10(9)15)16-7-18-12(19)11-2-1-5-17(11)13(18)20/h3-4,6,11,16H,1-2,5,7H2/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=44.1673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.717 g/mol  logS: -2.80645  SlogP: 2.2751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889571  Sterimol/B1: 2.42233  Sterimol/B2: 3.54697  Sterimol/B3: 4.36363
  Sterimol/B4: 5.90819  Sterimol/L: 13.5962 
 
 Surface and Volume Properties
  Accessible surface: 484.723  Positive charged surface: 283.46  Negative charged surface: 201.264  Volume: 251
  Hydrophobic surface: 391.241  Hydrophilic surface: 93.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.