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PUBCHEM-ZINC05503829

 MMsINC code: MMs03290483
Type: Neutral
Formula: C4H5ClN2
SMILES:   Clc1nc[nH]c1C
InChI:   InChI=1/C4H5ClN2/c1-3-4(5)7-2-6-3/h2H,1H3,(H,6,7)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.10614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.551 g/mol  logS: -1.34804  SlogP: 1.37152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486625  Sterimol/B1: 2.0988  Sterimol/B2: 2.51197  Sterimol/B3: 2.72084
  Sterimol/B4: 5.15976  Sterimol/L: 8.21379 
 
 Surface and Volume Properties
  Accessible surface: 269.14  Positive charged surface: 151.471  Negative charged surface: 117.669  Volume: 101.625
  Hydrophobic surface: 207.832  Hydrophilic surface: 61.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.