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APOLLO-ZINC02577855

 MMsINC code: MMs00055312
Type: Tautomer
Formula: C3H3ClN2
SMILES:   Clc1[nH]ccn1
InChI:   InChI=1/C3H3ClN2/c4-3-5-1-2-6-3/h1-2H,(H,5,6)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.74458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.524 g/mol  logS: -1.32513  SlogP: 1.0631  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.76335e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09778  Sterimol/B3: 2.39822
  Sterimol/B4: 3.72012  Sterimol/L: 8.32192 
 
 Surface and Volume Properties
  Accessible surface: 246.283  Positive charged surface: 120.584  Negative charged surface: 125.699  Volume: 85.375
  Hydrophobic surface: 155.717  Hydrophilic surface: 90.566
 
 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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Parent related molecule:


MMs00055311
APOLLO-ZINC02577855