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IBS-ZINC05301899

 MMsINC code: MMs01937153
Type: Tautomer
Formula: C17H22N6
SMILES:   n1cnc2n(c(C)c(c2c1NCCN(C)C)C)-c1cccnc1
InChI:   InChI=1/C17H22N6/c1-12-13(2)23(14-6-5-7-18-10-14)17-15(12)16(20-11-21-17)19-8-9-22(3)4/h5-7,10-11H,8-9H2,1-4H3,(H,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.9663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.405 g/mol  logS: -2.7539  SlogP: 2.40584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037132  Sterimol/B1: 2.31601  Sterimol/B2: 3.21854  Sterimol/B3: 3.6284
  Sterimol/B4: 7.85035  Sterimol/L: 18.3895 
 
 Surface and Volume Properties
  Accessible surface: 583.954  Positive charged surface: 466.796  Negative charged surface: 111.353  Volume: 314.75
  Hydrophobic surface: 497.357  Hydrophilic surface: 86.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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MMs01937152
IBS-ZINC05301899