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ALFAAESAR-ZINC01673571

 MMsINC code: MMs00021712
Type: Neutral
Formula: C5H6ClN3
SMILES:   Clc1cc(nc(N)c1)N
InChI:   InChI=1/C5H6ClN3/c6-3-1-4(7)9-5(8)2-3/h1-2H,(H4,7,8,9)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-9.92501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.577 g/mol  logS: -0.92531  SlogP: 0.8994  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.89035e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09754  Sterimol/B3: 4.38435
  Sterimol/B4: 4.48853  Sterimol/L: 9.00496 
 
 Surface and Volume Properties
  Accessible surface: 303.923  Positive charged surface: 167.371  Negative charged surface: 136.552  Volume: 122.75
  Hydrophobic surface: 138.867  Hydrophilic surface: 165.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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


MMs00021713
ALFAAESAR-ZINC01673571