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CHEMDIV-ZINC06737331

 MMsINC code: MMs01005550
Type: Tautomer
Formula: C19H18ClFN4
SMILES:   Clc1cc(ccc1)-c1c2n(nc1C)CN(CN2)Cc1ccc(F)cc1
InChI:   InChI=1/C19H18ClFN4/c1-13-18(15-3-2-4-16(20)9-15)19-22-11-24(12-25(19)23-13)10-14-5-7-17(21)8-6-14/h2-9,22H,10-12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.832 g/mol  logS: -4.81732  SlogP: 5.02652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863809  Sterimol/B1: 2.5204  Sterimol/B2: 3.29624  Sterimol/B3: 4.29752
  Sterimol/B4: 8.46018  Sterimol/L: 15.0853 
 
 Surface and Volume Properties
  Accessible surface: 600.127  Positive charged surface: 327.334  Negative charged surface: 272.793  Volume: 328.125
  Hydrophobic surface: 540.319  Hydrophilic surface: 59.808
 
 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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01005549
CHEMDIV-ZINC06737331