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PUBCHEM-ZINC06488259

 MMsINC code: MMs03763001
Type: Neutral
Formula: C11H17N5O
SMILES:   O=C(NN)c1nc(N2CCCCC2C)cnc1
InChI:   InChI=1/C11H17N5O/c1-8-4-2-3-5-16(8)10-7-13-6-9(14-10)11(17)15-12/h6-8H,2-5,12H2,1H3,(H,15,17)/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.291 g/mol  logS: -0.5736  SlogP: 0.4589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199427  Sterimol/B1: 2.46882  Sterimol/B2: 3.5558  Sterimol/B3: 5.6722
  Sterimol/B4: 5.84252  Sterimol/L: 12.1984 
 
 Surface and Volume Properties
  Accessible surface: 453.737  Positive charged surface: 346.82  Negative charged surface: 106.917  Volume: 228.375
  Hydrophobic surface: 275.444  Hydrophilic surface: 178.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.