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PUBCHEM-ZINC06090880

 MMsINC code: MMs03536839
Type: Neutral
Formula: C6H6Cl2N6O
SMILES:   Clc1nc(C(=O)N=C(N)N)c(nc1Cl)N
InChI:   InChI=1/C6H6Cl2N6O/c7-2-3(8)13-4(9)1(12-2)5(15)14-6(10)11/h(H2,9,13)(H4,10,11,14,15)

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Potential Energy
Epot(MMFF94)=40.172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.061 g/mol  logS: -1.82617  SlogP: -0.2208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527949  Sterimol/B1: 2.41197  Sterimol/B2: 3.17143  Sterimol/B3: 4.2029
  Sterimol/B4: 5.50778  Sterimol/L: 12.7968 
 
 Surface and Volume Properties
  Accessible surface: 408.461  Positive charged surface: 197.386  Negative charged surface: 211.075  Volume: 182.875
  Hydrophobic surface: 132.437  Hydrophilic surface: 276.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03536840
PUBCHEM-ZINC06090880