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SIAL-ZINC04787752

 MMsINC code: MMs03925227
Type: Neutral
Formula: C5H2Cl3N5
SMILES:   Clc1nc(Cl)nc2n(N)c(Cl)nc12
InChI:   InChI=1/C5H4Cl3N5/c6-2-1-3(12-4(7)11-2)13(9)5(8)10-1/h9H4

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.85 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.465 g/mol  logS: -5.16948  SlogP: 1.5003  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0226462  Sterimol/B1: 2.25869  Sterimol/B2: 2.26042  Sterimol/B3: 3.46812
  Sterimol/B4: 5.90137  Sterimol/L: 10.0143 
 
 Surface and Volume Properties
  Accessible surface: 378.548  Positive charged surface: 127.888  Negative charged surface: 250.659  Volume: 170.375
  Hydrophobic surface: 226.22  Hydrophilic surface: 152.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.