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CHEMDIV-ZINC02719654

 MMsINC code: MMs00885894
Type: Tautomer
Formula: C12H20N6
SMILES:   [nH]1c2ncnc(NCCN(CCCC)C)c2nc1
InChI:   InChI=1/C12H20N6/c1-3-4-6-18(2)7-5-13-11-10-12(15-8-14-10)17-9-16-11/h8-9H,3-7H2,1-2H3,(H2,13,14,15,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.0349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.334 g/mol  logS: -2.52175  SlogP: 1.4967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305293  Sterimol/B1: 2.46421  Sterimol/B2: 4.23288  Sterimol/B3: 4.28596
  Sterimol/B4: 4.73949  Sterimol/L: 17.814 
 
 Surface and Volume Properties
  Accessible surface: 523.045  Positive charged surface: 450.333  Negative charged surface: 72.7118  Volume: 254.625
  Hydrophobic surface: 360.568  Hydrophilic surface: 162.477
 
 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:


MMs00885892
CHEMDIV-ZINC02719654