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PUBCHEM-ZINC06548093

MMsINC code: MMs03791232

Type: Neutral
Formula: C13H11N5O2
SMILES:   OC(=O)c1ccc(NCc2ncnc3[nH]cnc23)cc1
InChI:   InChI=1/C13H11N5O2/c19-13(20)8-1-3-9(4-2-8)14-5-10-11-12(17-6-15-10)18-7-16-11/h1-4,6-7,14H,5H2,(H,19,20)(H,15,16,17,18)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=63.9369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.264 g/mol  logS: -3.15862  SlogP: 1.9296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.078919  Sterimol/B1: 2.53532  Sterimol/B2: 4.69343  Sterimol/B3: 4.77023
  Sterimol/B4: 4.86779  Sterimol/L: 15.6944 
 
 Surface and Volume Properties
  Accessible surface: 486.407  Positive charged surface: 334.533  Negative charged surface: 151.874  Volume: 241.25
  Hydrophobic surface: 261.751  Hydrophilic surface: 224.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs03791233
PUBCHEM-ZINC06548093