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PUBCHEM-ZINC05491309

MMsINC code: MMs03285653

Type: Neutral
Formula: C7H7N3O
SMILES:   OCc1[nH]c2cccnc2n1
InChI:   InChI=1/C7H7N3O/c11-4-6-9-5-2-1-3-8-7(5)10-6/h1-3,11H,4H2,(H,8,9,10)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=22.7113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.153 g/mol  logS: -1.38634  SlogP: 0.7166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0126391  Sterimol/B1: 2.37369  Sterimol/B2: 2.37641  Sterimol/B3: 3.26337
  Sterimol/B4: 3.92282  Sterimol/L: 11.1882 
 
 Surface and Volume Properties
  Accessible surface: 326.445  Positive charged surface: 228.59  Negative charged surface: 97.8557  Volume: 136.625
  Hydrophobic surface: 196.612  Hydrophilic surface: 129.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.