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NCID-ZINC04552271

 MMsINC code: MMs02391159
Type: Tautomer
Formula: C6H3Cl3N4
SMILES:   ClC(Cl)(Cl)c1ncnc2[nH]cnc12
InChI:   InChI=1/C6H3Cl3N4/c7-6(8,9)4-3-5(12-1-10-3)13-2-11-4/h1-2H,(H,10,11,12,13)

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Potential Energy
Epot(MMFF94)=41.8219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.477 g/mol  logS: -4.00618  SlogP: 2.4911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668932  Sterimol/B1: 2.89629  Sterimol/B2: 3.2992  Sterimol/B3: 3.74217
  Sterimol/B4: 6.01817  Sterimol/L: 10.2807 
 
 Surface and Volume Properties
  Accessible surface: 361.97  Positive charged surface: 164.165  Negative charged surface: 197.805  Volume: 169.625
  Hydrophobic surface: 99.8276  Hydrophilic surface: 262.1424
 
 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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Parent related molecule:


MMs02391158
NCID-ZINC04552271