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PUBCHEM-ZINC05116393

 MMsINC code: MMs03204139
Type: Neutral
Formula: C8H10N4
SMILES:   [nH]1c2c(nc1N)ncc(C)c2C
InChI:   InChI=1/C8H10N4/c1-4-3-10-7-6(5(4)2)11-8(9)12-7/h3H,1-2H3,(H3,9,10,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.6468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.196 g/mol  logS: -2.42706  SlogP: 1.15694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218762  Sterimol/B1: 2.10318  Sterimol/B2: 2.51249  Sterimol/B3: 3.97968
  Sterimol/B4: 4.07857  Sterimol/L: 11.3293 
 
 Surface and Volume Properties
  Accessible surface: 345.039  Positive charged surface: 241.172  Negative charged surface: 103.867  Volume: 155.125
  Hydrophobic surface: 195.578  Hydrophilic surface: 149.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.