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PUBCHEM-ZINC05784589

 MMsINC code: MMs03384885
Type: Neutral
Formula: C8H9Cl2N3
SMILES:   Clc1cc(ccc1Cl)CN=C(N)N
InChI:   InChI=1/C8H9Cl2N3/c9-6-2-1-5(3-7(6)10)4-13-8(11)12/h1-3H,4H2,(H4,11,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.93014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.087 g/mol  logS: -3.14756  SlogP: 2.0332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114515  Sterimol/B1: 2.88682  Sterimol/B2: 2.96502  Sterimol/B3: 3.40113
  Sterimol/B4: 5.16962  Sterimol/L: 12.364 
 
 Surface and Volume Properties
  Accessible surface: 401.554  Positive charged surface: 198.172  Negative charged surface: 203.381  Volume: 186.875
  Hydrophobic surface: 255.768  Hydrophilic surface: 145.786
 
 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


MMs03384886
PUBCHEM-ZINC05784589