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PUBCHEM-ZINC05116859

 MMsINC code: MMs03204519
Type: Neutral
Formula: C5H7Cl2N3
SMILES:   ClN(Cl)CCc1[nH]cnc1
InChI:   InChI=1/C5H7Cl2N3/c6-10(7)2-1-5-3-8-4-9-5/h3-4H,1-2H2,(H,8,9)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.7021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.038 g/mol  logS: -1.41083  SlogP: 1.56177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115243  Sterimol/B1: 2.44618  Sterimol/B2: 2.93595  Sterimol/B3: 3.24469
  Sterimol/B4: 4.31037  Sterimol/L: 11.2871 
 
 Surface and Volume Properties
  Accessible surface: 343.891  Positive charged surface: 184.826  Negative charged surface: 159.065  Volume: 148.25
  Hydrophobic surface: 295.054  Hydrophilic surface: 48.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03204520
PUBCHEM-ZINC05116859