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PUBCHEM-ZINC02507074

 MMsINC code: MMs02890586
Type: Neutral
Formula: C13H13N5O
SMILES:   O(CC)c1ncnc2n(nnc12)Cc1ccccc1
InChI:   InChI=1/C13H13N5O/c1-2-19-13-11-12(14-9-15-13)18(17-16-11)8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.281 g/mol  logS: -3.17478  SlogP: 1.9347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0990771  Sterimol/B1: 3.07947  Sterimol/B2: 3.15813  Sterimol/B3: 4.72537
  Sterimol/B4: 5.42586  Sterimol/L: 15.0906 
 
 Surface and Volume Properties
  Accessible surface: 487.317  Positive charged surface: 319.105  Negative charged surface: 168.212  Volume: 240.875
  Hydrophobic surface: 337.41  Hydrophilic surface: 149.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.