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PUBCHEM-ZINC00343427

 MMsINC code: MMs02659702
Type: Neutral
Formula: C8H15N5
SMILES:   n1c(N)c(N)c(nc1C(C)(C)C)N
InChI:   InChI=1/C8H15N5/c1-8(2,3)7-12-5(10)4(9)6(11)13-7/h9H2,1-3H3,(H4,10,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.243 g/mol  logS: -0.6705  SlogP: 0.5207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112484  Sterimol/B1: 2.37506  Sterimol/B2: 3.83179  Sterimol/B3: 4.87417
  Sterimol/B4: 5.27419  Sterimol/L: 10.6279 
 
 Surface and Volume Properties
  Accessible surface: 387.53  Positive charged surface: 296.368  Negative charged surface: 91.1623  Volume: 179.125
  Hydrophobic surface: 144.605  Hydrophilic surface: 242.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.