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CHEMDIV-ZINC06724639

 MMsINC code: MMs01001908
Type: Neutral
Formula: C10H11ClN4
SMILES:   Clc1ncnc2n3CCCCCc3nc12
InChI:   InChI=1/C10H11ClN4/c11-9-8-10(13-6-12-9)15-5-3-1-2-4-7(15)14-8/h6H,1-5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.6239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.679 g/mol  logS: -3.0325  SlogP: 2.47247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771366  Sterimol/B1: 2.63706  Sterimol/B2: 2.92867  Sterimol/B3: 3.21985
  Sterimol/B4: 5.91497  Sterimol/L: 11.5658 
 
 Surface and Volume Properties
  Accessible surface: 398.089  Positive charged surface: 261.957  Negative charged surface: 136.131  Volume: 198.75
  Hydrophobic surface: 309.268  Hydrophilic surface: 88.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.