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PUBCHEM-ZINC05116824

 MMsINC code: MMs03204488
Type: Neutral
Formula: C10H6N10
SMILES:   [nH]1c2c(ncnc2N=Nc2ncnc3nc[nH]c23)nc1
InChI:   InChI=1/C10H6N10/c1-11-5-7(13-1)15-3-17-9(5)19-20-10-6-8(14-2-12-6)16-4-18-10/h1-4H,(H,11,13,15,17)(H,12,14,16,18)/b20-19+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.3159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.228 g/mol  logS: -4.07432  SlogP: 1.4346  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.3628e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09914  Sterimol/B3: 3.7429
  Sterimol/B4: 6.46115  Sterimol/L: 14.0049 
 
 Surface and Volume Properties
  Accessible surface: 460.996  Positive charged surface: 336.507  Negative charged surface: 124.489  Volume: 221
  Hydrophobic surface: 197.413  Hydrophilic surface: 263.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 10  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.