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NCID-ZINC05640004

 MMsINC code: MMs02481572
Type: Tautomer
Formula: C13H20N4
SMILES:   N(/NC(NC)=N)=C(\CCCC)/c1ccccc1
InChI:   InChI=1/C13H20N4/c1-3-4-10-12(16-17-13(14)15-2)11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3,(H3,14,15,17)/b16-12-

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Potential Energy
Epot(MMFF94)=36.001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.331 g/mol  logS: -3.3506  SlogP: 2.32467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0926096  Sterimol/B1: 3.05945  Sterimol/B2: 3.16982  Sterimol/B3: 3.74879
  Sterimol/B4: 7.87538  Sterimol/L: 14.8824 
 
 Surface and Volume Properties
  Accessible surface: 515.698  Positive charged surface: 374.857  Negative charged surface: 140.841  Volume: 250.5
  Hydrophobic surface: 404.719  Hydrophilic surface: 110.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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:


MMs02481571
NCID-ZINC05640004