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PUBCHEM-ZINC01483368

 MMsINC code: MMs02812157
Type: Neutral
Formula: C17H12Cl2N6O
SMILES:   Clc1cc(Cl)cc(C)c1Oc1nc(nc(n1)N)Nc1ccc(cc1)C#N
InChI:   InChI=1/C17H12Cl2N6O/c1-9-6-11(18)7-13(19)14(9)26-17-24-15(21)23-16(25-17)22-12-4-2-10(8-20)3-5-12/h2-7H,1H3,(H3,21,22,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.46591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.23 g/mol  logS: -7.35931  SlogP: 4.4766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0829955  Sterimol/B1: 2.22685  Sterimol/B2: 3.88856  Sterimol/B3: 4.39645
  Sterimol/B4: 6.99497  Sterimol/L: 19.4415 
 
 Surface and Volume Properties
  Accessible surface: 621.025  Positive charged surface: 296.858  Negative charged surface: 324.167  Volume: 330.125
  Hydrophobic surface: 413.099  Hydrophilic surface: 207.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.