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NCID-ZINC04430690

 MMsINC code: MMs02388358
Type: Neutral
Formula: C6H8N6
SMILES:   [nH]1nc2c(ncnc2NCC)n1
InChI:   InChI=1/C6H8N6/c1-2-7-5-4-6(9-3-8-5)11-12-10-4/h3H,2H2,1H3,(H2,7,8,9,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.0909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.172 g/mol  logS: -1.25895  SlogP: 0.1797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240876  Sterimol/B1: 2.37531  Sterimol/B2: 2.37626  Sterimol/B3: 3.23959
  Sterimol/B4: 5.44439  Sterimol/L: 11.4543 
 
 Surface and Volume Properties
  Accessible surface: 345.09  Positive charged surface: 250.639  Negative charged surface: 94.4506  Volume: 149.25
  Hydrophobic surface: 117.216  Hydrophilic surface: 227.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.