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PUBCHEM-ZINC04682091

 MMsINC code: MMs03155529
Type: Neutral
Formula: C11H13Cl2N5
SMILES:   Clc1cc(Cl)ccc1CNc1nn(nn1)CCC
InChI:   InChI=1/C11H13Cl2N5/c1-2-5-18-16-11(15-17-18)14-7-8-3-4-9(12)6-10(8)13/h3-4,6H,2,5,7H2,1H3,(H,14,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.2145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.166 g/mol  logS: -3.39313  SlogP: 3.5348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355094  Sterimol/B1: 2.77817  Sterimol/B2: 3.54743  Sterimol/B3: 3.65267
  Sterimol/B4: 4.36734  Sterimol/L: 17.4759 
 
 Surface and Volume Properties
  Accessible surface: 519.479  Positive charged surface: 254.484  Negative charged surface: 264.995  Volume: 250.5
  Hydrophobic surface: 402.457  Hydrophilic surface: 117.022
 
 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.