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MDPI-ZINC04266468

 MMsINC code: MMs02185685
Type: Neutral
Formula: C8H9N3O2
SMILES:   O=C(N\N=C(/O)\c1ccccc1)N
InChI:   InChI=1/C8H9N3O2/c9-8(13)11-10-7(12)6-4-2-1-3-5-6/h1-5H,(H,10,12)(H3,9,11,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.2694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.179 g/mol  logS: -1.68075  SlogP: 0.5745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462887  Sterimol/B1: 2.5879  Sterimol/B2: 2.75341  Sterimol/B3: 3.02304
  Sterimol/B4: 5.51508  Sterimol/L: 11.6788 
 
 Surface and Volume Properties
  Accessible surface: 367.665  Positive charged surface: 213.782  Negative charged surface: 153.883  Volume: 162.125
  Hydrophobic surface: 178.338  Hydrophilic surface: 189.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.