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PUBCHEM-ZINC04239449

 MMsINC code: MMs03106894
Type: Neutral
Formula: C17H20N6
SMILES:   [nH]1cncc1CCNc1ncncc1-c1ccc(N(C)C)cc1
InChI:   InChI=1/C17H20N6/c1-23(2)15-5-3-13(4-6-15)16-10-19-12-22-17(16)20-8-7-14-9-18-11-21-14/h3-6,9-12H,7-8H2,1-2H3,(H,18,21)(H,19,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.389 g/mol  logS: -3.33576  SlogP: 2.58727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648898  Sterimol/B1: 3.02409  Sterimol/B2: 3.69864  Sterimol/B3: 4.19971
  Sterimol/B4: 7.75221  Sterimol/L: 16.4688 
 
 Surface and Volume Properties
  Accessible surface: 586.228  Positive charged surface: 482.058  Negative charged surface: 100.197  Volume: 310.375
  Hydrophobic surface: 468.96  Hydrophilic surface: 117.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03106895
PUBCHEM-ZINC04239449