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PUBCHEM-ZINC05933623

 MMsINC code: MMs03451526
Type: Neutral
Formula: C8H10N6
SMILES:   n1c(N)c2c(nc1N)ccc(N)c2N
InChI:   InChI=1/C8H10N6/c9-3-1-2-4-5(6(3)10)7(11)14-8(12)13-4/h1-2H,9-10H2,(H4,11,12,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.7018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.21 g/mol  logS: -1.93094  SlogP: -0.0414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0068325  Sterimol/B1: 2.097  Sterimol/B2: 2.14506  Sterimol/B3: 2.76505
  Sterimol/B4: 6.47161  Sterimol/L: 11.5338 
 
 Surface and Volume Properties
  Accessible surface: 363.116  Positive charged surface: 267.754  Negative charged surface: 90.2757  Volume: 171.625
  Hydrophobic surface: 94.5762  Hydrophilic surface: 268.5398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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.