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NCID-ZINC04353491

 MMsINC code: MMs02383834
Type: Tautomer
Formula: C12H20N6
SMILES:   [nH]1ncc2c1ncnc2NCCCN(CC)CC
InChI:   InChI=1/C12H20N6/c1-3-18(4-2)7-5-6-13-11-10-8-16-17-12(10)15-9-14-11/h8-9H,3-7H2,1-2H3,(H2,13,14,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.9039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.334 g/mol  logS: -2.19676  SlogP: 1.4967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473862  Sterimol/B1: 2.41181  Sterimol/B2: 2.68174  Sterimol/B3: 4.54502
  Sterimol/B4: 6.21605  Sterimol/L: 15.5192 
 
 Surface and Volume Properties
  Accessible surface: 514.629  Positive charged surface: 409.143  Negative charged surface: 99.5454  Volume: 252.875
  Hydrophobic surface: 324.795  Hydrophilic surface: 189.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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:


MMs02383833
NCID-ZINC04353491