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NCID-ZINC04933565

 MMsINC code: MMs02416609
Type: Neutral
Formula: C11H10N2O2
SMILES:   [O-][N+]#Cc1c(C)c(C#[N+][O-])c(cc1C)C
InChI:   InChI=1/C11H10N2O2/c1-7-4-8(2)11(6-13-15)9(3)10(7)5-12-14/h4H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.8518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.213 g/mol  logS: -4.17508  SlogP: 2.96947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323168  Sterimol/B1: 2.49454  Sterimol/B2: 2.51238  Sterimol/B3: 2.52079
  Sterimol/B4: 6.33082  Sterimol/L: 12.9356 
 
 Surface and Volume Properties
  Accessible surface: 419.984  Positive charged surface: 310.578  Negative charged surface: 109.406  Volume: 194.375
  Hydrophobic surface: 371.38  Hydrophilic surface: 48.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.