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APOLLO-ZINC00160467

 MMsINC code: MMs00045833
Type: Neutral
Formula: C5H5Cl2N3
SMILES:   Clc1nc(nc(Cl)c1N)C
InChI:   InChI=1/C5H5Cl2N3/c1-2-9-4(6)3(8)5(7)10-2/h8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.022 g/mol  logS: -2.09201  SlogP: 1.67402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206249  Sterimol/B1: 2.09783  Sterimol/B2: 2.51203  Sterimol/B3: 4.76362
  Sterimol/B4: 4.76372  Sterimol/L: 9.49757 
 
 Surface and Volume Properties
  Accessible surface: 328.093  Positive charged surface: 136.453  Negative charged surface: 191.64  Volume: 137.5
  Hydrophobic surface: 229.578  Hydrophilic surface: 98.515
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.