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NCID-ZINC01595385

 MMsINC code: MMs02249709
Type: Neutral
Formula: C8H14N6O
SMILES:   O=C(N)c1nc[nH]c1N=NNCCCC
InChI:   InChI=1/C8H14N6O/c1-2-3-4-12-14-13-8-6(7(9)15)10-5-11-8/h5H,2-4H2,1H3,(H2,9,15)(H,10,11)(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.5232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.241 g/mol  logS: -1.51583  SlogP: 0.897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129931  Sterimol/B1: 2.37554  Sterimol/B2: 2.37791  Sterimol/B3: 3.55915
  Sterimol/B4: 5.14566  Sterimol/L: 15.7626 
 
 Surface and Volume Properties
  Accessible surface: 457.097  Positive charged surface: 338.955  Negative charged surface: 118.142  Volume: 202.875
  Hydrophobic surface: 271.639  Hydrophilic surface: 185.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.