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PUBCHEM-ZINC06423749

 MMsINC code: MMs03723395
Type: Neutral
Formula: C10H15N7
SMILES:   [nH]1c2c(nc(nc2N2CCCCC2)NN)nc1
InChI:   InChI=1/C10H15N7/c11-16-10-14-8-7(12-6-13-8)9(15-10)17-4-2-1-3-5-17/h6H,1-5,11H2,(H2,12,13,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.3406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.279 g/mol  logS: -2.76731  SlogP: 0.6288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596121  Sterimol/B1: 2.56401  Sterimol/B2: 2.89311  Sterimol/B3: 3.36335
  Sterimol/B4: 7.65266  Sterimol/L: 12.8487 
 
 Surface and Volume Properties
  Accessible surface: 437.453  Positive charged surface: 352.797  Negative charged surface: 84.656  Volume: 215.25
  Hydrophobic surface: 244.677  Hydrophilic surface: 192.776
 
 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.