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PUBCHEM-ZINC01444918

 MMsINC code: MMs02806305
Type: Neutral
Formula: C16H20N4
SMILES:   NC(=N)c1cc2cc(ccc2cc1C(N)=N)C(C)(C)C
InChI:   InChI=1/C16H20N4/c1-16(2,3)11-5-4-9-7-12(14(17)18)13(15(19)20)8-10(9)6-11/h4-8H,1-3H3,(H3,17,18)(H3,19,20)

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Potential Energy
Epot(MMFF94)=64.0704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.364 g/mol  logS: -6.1881  SlogP: 2.70544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701623  Sterimol/B1: 3.51588  Sterimol/B2: 3.64204  Sterimol/B3: 3.72154
  Sterimol/B4: 5.48901  Sterimol/L: 14.3632 
 
 Surface and Volume Properties
  Accessible surface: 501.466  Positive charged surface: 324.289  Negative charged surface: 166.06  Volume: 276.125
  Hydrophobic surface: 253.258  Hydrophilic surface: 248.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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Ions/Tautomers related molecules


MMs02806306
PUBCHEM-ZINC01444918