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CHEMBLOCK-ZINC00068511

 MMsINC code: MMs00493488
Type: Neutral
Formula: C16H20N6
SMILES:   [nH]1c2c(c3nnc(nc13)N\N=C(\C(C)(C)C)/C)cccc2C
InChI:   InChI=1/C16H20N6/c1-9-7-6-8-11-12(9)17-14-13(11)20-22-15(18-14)21-19-10(2)16(3,4)5/h6-8H,1-5H3,(H2,17,18,21,22)/b19-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.8967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.378 g/mol  logS: -4.68561  SlogP: 3.64842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243181  Sterimol/B1: 2.28176  Sterimol/B2: 3.6191  Sterimol/B3: 3.6295
  Sterimol/B4: 6.27578  Sterimol/L: 17.1514 
 
 Surface and Volume Properties
  Accessible surface: 561.4  Positive charged surface: 347.63  Negative charged surface: 207.958  Volume: 297.375
  Hydrophobic surface: 402.841  Hydrophilic surface: 158.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.