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MAYBRIDGE-ZINC00106965

 MMsINC code: MMs02132693
Type: Neutral
Formula: C10H9N3O2
SMILES:   o1cnnc1-c1cc(NC(=O)C)ccc1
InChI:   InChI=1/C10H9N3O2/c1-7(14)12-9-4-2-3-8(5-9)10-13-11-6-15-10/h2-6H,1H3,(H,12,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.7149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.201 g/mol  logS: -3.56136  SlogP: 1.695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0161068  Sterimol/B1: 2.55407  Sterimol/B2: 2.62093  Sterimol/B3: 2.93294
  Sterimol/B4: 6.48936  Sterimol/L: 13.2771 
 
 Surface and Volume Properties
  Accessible surface: 402.767  Positive charged surface: 239.36  Negative charged surface: 163.406  Volume: 185.875
  Hydrophobic surface: 243.88  Hydrophilic surface: 158.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.