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MAYBRIDGE-ZINC00166685

 MMsINC code: MMs02145273
Type: Neutral
Formula: C16H10ClN5O
SMILES:   Clc1cc(ccc1)C(=O)Nc1nc(NC=C(C#N)C#N)ccc1
InChI:   InChI=1/C16H10ClN5O/c17-13-4-1-3-12(7-13)16(23)22-15-6-2-5-14(21-15)20-10-11(8-18)9-19/h1-7,10H,(H2,20,21,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.743 g/mol  logS: -4.2869  SlogP: 3.33027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000326765  Sterimol/B1: 2.10445  Sterimol/B2: 2.23403  Sterimol/B3: 3.79278
  Sterimol/B4: 7.37878  Sterimol/L: 18.4158 
 
 Surface and Volume Properties
  Accessible surface: 560.208  Positive charged surface: 241.036  Negative charged surface: 319.171  Volume: 290
  Hydrophobic surface: 339.569  Hydrophilic surface: 220.639
 
 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.