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TIMTEC-ZINC00055401

 MMsINC code: MMs03945411
Type: Neutral
Formula: C8H5ClN4O
SMILES:   ClCC=1Nc2n(ncc2C#N)C(=O)C=1
InChI:   InChI=1/C8H5ClN4O/c9-2-6-1-7(14)13-8(12-6)5(3-10)4-11-13/h1,4,12H,2H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.608 g/mol  logS: -2.04638  SlogP: 0.943184  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0149736  Sterimol/B1: 2.37445  Sterimol/B2: 2.37566  Sterimol/B3: 3.71621
  Sterimol/B4: 5.93906  Sterimol/L: 11.7642 
 
 Surface and Volume Properties
  Accessible surface: 368.327  Positive charged surface: 167.683  Negative charged surface: 200.644  Volume: 170
  Hydrophobic surface: 134.001  Hydrophilic surface: 234.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.