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IFLAB-ZINC01671940

 MMsINC code: MMs01985238
Type: Neutral
Formula: C8H12N6
SMILES:   n1cnc2n(nnc2c1NCC)CC
InChI:   InChI=1/C8H12N6/c1-3-9-7-6-8(11-5-10-7)14(4-2)13-12-6/h5H,3-4H2,1-2H3,(H,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.226 g/mol  logS: -1.48017  SlogP: 0.9394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409945  Sterimol/B1: 2.72011  Sterimol/B2: 2.83303  Sterimol/B3: 3.14349
  Sterimol/B4: 5.47644  Sterimol/L: 14.067 
 
 Surface and Volume Properties
  Accessible surface: 410.088  Positive charged surface: 300.912  Negative charged surface: 109.176  Volume: 184.125
  Hydrophobic surface: 229.593  Hydrophilic surface: 180.495
 
 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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Ions/Tautomers related molecules: no related molecules available.