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ASINEX-ZINC02028705

 MMsINC code: MMs00260949
Type: Tautomer
Formula: C9H12ClFN4
SMILES:   Clc1nc(N2CCN(CC2)C)c(F)cn1
InChI:   InChI=1/C9H12ClFN4/c1-14-2-4-15(5-3-14)8-7(11)6-12-9(10)13-8/h6H,2-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.674 g/mol  logS: -2.20415  SlogP: 1.0209  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0575269  Sterimol/B1: 2.78814  Sterimol/B2: 3.19258  Sterimol/B3: 3.82575
  Sterimol/B4: 4.77601  Sterimol/L: 12.1466 
 
 Surface and Volume Properties
  Accessible surface: 413.359  Positive charged surface: 290.212  Negative charged surface: 123.148  Volume: 198.5
  Hydrophobic surface: 364.205  Hydrophilic surface: 49.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs00260948
ASINEX-ZINC02028705