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NCID-ZINC05410932

 MMsINC code: MMs02460080
Type: Neutral
Formula: C13H9N3O2
SMILES:   o1nc2c(c1)c(N=Nc1ccccc1)c(O)cc2
InChI:   InChI=1/C13H9N3O2/c17-12-7-6-11-10(8-18-16-11)13(12)15-14-9-4-2-1-3-5-9/h1-8,17H/b15-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.1365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.234 g/mol  logS: -3.40876  SlogP: 3.9488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0022426  Sterimol/B1: 2.15005  Sterimol/B2: 2.1754  Sterimol/B3: 4.11513
  Sterimol/B4: 4.68805  Sterimol/L: 14.0034 
 
 Surface and Volume Properties
  Accessible surface: 443.453  Positive charged surface: 206.219  Negative charged surface: 231.077  Volume: 216.25
  Hydrophobic surface: 369.602  Hydrophilic surface: 73.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.