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PUBCHEM-ZINC00004518

 MMsINC code: MMs02625881
Type: Neutral
Formula: C14H17N5
SMILES:   n12ncc(c1N=C(C=1CCN(C=12)C(C)(C)C)C)C#N
InChI:   InChI=1/C14H17N5/c1-9-11-5-6-18(14(2,3)4)13(11)19-12(17-9)10(7-15)8-16-19/h8H,5-6H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.325 g/mol  logS: -2.53616  SlogP: 2.53358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109142  Sterimol/B1: 2.32588  Sterimol/B2: 3.62357  Sterimol/B3: 3.62501
  Sterimol/B4: 8.07894  Sterimol/L: 12.5477 
 
 Surface and Volume Properties
  Accessible surface: 471.738  Positive charged surface: 319.526  Negative charged surface: 152.212  Volume: 255.875
  Hydrophobic surface: 319.504  Hydrophilic surface: 152.234
 
 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.