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MAYBRIDGE-ZINC04336064

 MMsINC code: MMs02168391
Type: Neutral
Formula: C9H11N3O2
SMILES:   O=[N+]([O-])c1ccc(N\N=C\CC)cc1
InChI:   InChI=1/C9H11N3O2/c1-2-7-10-11-8-3-5-9(6-4-8)12(13)14/h3-7,11H,2H2,1H3/b10-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.3655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.206 g/mol  logS: -2.23837  SlogP: 2.4025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021548  Sterimol/B1: 2.45157  Sterimol/B2: 3.45754  Sterimol/B3: 3.57058
  Sterimol/B4: 4.33593  Sterimol/L: 14.7457 
 
 Surface and Volume Properties
  Accessible surface: 411.06  Positive charged surface: 227.558  Negative charged surface: 183.502  Volume: 183.25
  Hydrophobic surface: 268.054  Hydrophilic surface: 143.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.