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IFLAB-ZINC05250478

 MMsINC code: MMs02082121
Type: Neutral
Formula: C11H16N6
SMILES:   n1cnc2n(nnc2c1NC1CCCC1)CC
InChI:   InChI=1/C11H16N6/c1-2-17-11-9(15-16-17)10(12-7-13-11)14-8-5-3-4-6-8/h7-8H,2-6H2,1H3,(H,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.6469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.291 g/mol  logS: -2.10888  SlogP: 1.8621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641447  Sterimol/B1: 3.02266  Sterimol/B2: 3.394  Sterimol/B3: 3.87353
  Sterimol/B4: 5.17075  Sterimol/L: 14.98 
 
 Surface and Volume Properties
  Accessible surface: 464.611  Positive charged surface: 344.703  Negative charged surface: 119.908  Volume: 227.75
  Hydrophobic surface: 322.262  Hydrophilic surface: 142.349
 
 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.