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APOLLO-ZINC00125740

 MMsINC code: MMs00043145
Type: Neutral
Formula: C8H5ClN6
SMILES:   Clc1nnc(-n2ncc(C#N)c2N)cc1
InChI:   InChI=1/C8H5ClN6/c9-6-1-2-7(14-13-6)15-8(11)5(3-10)4-12-15/h1-2,4H,11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.1914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.623 g/mol  logS: -2.01335  SlogP: 0.769584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0103767  Sterimol/B1: 2.097  Sterimol/B2: 2.56594  Sterimol/B3: 2.87921
  Sterimol/B4: 4.83242  Sterimol/L: 14.1959 
 
 Surface and Volume Properties
  Accessible surface: 393.825  Positive charged surface: 174.299  Negative charged surface: 219.526  Volume: 180.375
  Hydrophobic surface: 207.251  Hydrophilic surface: 186.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.