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PUBCHEM-ZINC05159602

 MMsINC code: MMs03215401
Type: Neutral
Formula: C14H17N5
SMILES:   n1c2c(nc(C)c1C)c1nc(n(c1c(C)c2C)C)N
InChI:   InChI=1/C14H17N5/c1-6-7(2)13-12(18-14(15)19(13)5)11-10(6)16-8(3)9(4)17-11/h1-5H3,(H2,15,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.4531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.325 g/mol  logS: -2.26813  SlogP: 2.69158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210173  Sterimol/B1: 2.02964  Sterimol/B2: 2.51244  Sterimol/B3: 2.51467
  Sterimol/B4: 8.47755  Sterimol/L: 13.2155 
 
 Surface and Volume Properties
  Accessible surface: 471.883  Positive charged surface: 335.695  Negative charged surface: 136.187  Volume: 252.25
  Hydrophobic surface: 345.957  Hydrophilic surface: 125.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.