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NCID-ZINC01644965

 MMsINC code: MMs02285956
Type: Neutral
Formula: C5H5ClN2
SMILES:   Clc1nc(ncc1)C
InChI:   InChI=1/C5H5ClN2/c1-4-7-3-2-5(6)8-4/h2-3H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.39705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.562 g/mol  logS: -1.32558  SlogP: 1.43842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321492  Sterimol/B1: 2.09792  Sterimol/B2: 2.51202  Sterimol/B3: 3.86115
  Sterimol/B4: 4.49034  Sterimol/L: 8.70668 
 
 Surface and Volume Properties
  Accessible surface: 288.691  Positive charged surface: 150.334  Negative charged surface: 138.356  Volume: 112.75
  Hydrophobic surface: 245.154  Hydrophilic surface: 43.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.