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NCID-ZINC01730530

 MMsINC code: MMs02353416
Type: Neutral
Formula: C4H5ClN2
SMILES:   ClCc1nc[nH]c1
InChI:   InChI=1/C4H5ClN2/c5-1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.7125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.551 g/mol  logS: -0.88086  SlogP: 1.4149  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0845178  Sterimol/B1: 2.16785  Sterimol/B2: 2.51127  Sterimol/B3: 3.56912
  Sterimol/B4: 3.98437  Sterimol/L: 8.63381 
 
 Surface and Volume Properties
  Accessible surface: 275.029  Positive charged surface: 162.444  Negative charged surface: 112.585  Volume: 101.875
  Hydrophobic surface: 124.312  Hydrophilic surface: 150.717
 
 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


MMs02353417
NCID-ZINC01730530