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PUBCHEM-ZINC02802689

 MMsINC code: MMs02930948
Type: Neutral
Formula: C12H12N8
SMILES:   n1c-2n(nc1Cn1ncc(c1)C)C=Nc1n(ncc1-2)C
InChI:   InChI=1/C12H12N8/c1-8-3-15-19(5-8)6-10-16-12-9-4-14-18(2)11(9)13-7-20(12)17-10/h3-5,7H,6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.2217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.284 g/mol  logS: -1.85132  SlogP: 1.37892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796039  Sterimol/B1: 2.50135  Sterimol/B2: 3.6097  Sterimol/B3: 4.62603
  Sterimol/B4: 5.4016  Sterimol/L: 16.2315 
 
 Surface and Volume Properties
  Accessible surface: 513.528  Positive charged surface: 376.061  Negative charged surface: 137.468  Volume: 244.875
  Hydrophobic surface: 374.86  Hydrophilic surface: 138.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.