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NCID-ZINC04429735

 MMsINC code: MMs02387706
Type: Neutral
Formula: C5H2Cl2N4
SMILES:   Clc1ncnc2[nH]c(Cl)nc12
InChI:   InChI=1/C5H2Cl2N4/c6-3-2-4(9-1-8-3)11-5(7)10-2/h1H,(H,8,9,10,11)

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Potential Energy
Epot(MMFF94)=25.4299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.005 g/mol  logS: -3.85352  SlogP: 1.6597  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.56194e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09856  Sterimol/B3: 2.41304
  Sterimol/B4: 5.90631  Sterimol/L: 10.3804 
 
 Surface and Volume Properties
  Accessible surface: 321.708  Positive charged surface: 130.68  Negative charged surface: 191.028  Volume: 136.875
  Hydrophobic surface: 189.304  Hydrophilic surface: 132.404
 
 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: no related molecules available.