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PUBCHEM-ZINC00241534

 MMsINC code: MMs02644801
Type: Neutral
Formula: C12H12N2O2
SMILES:   O=[N+]([O-])c1ccc(cc1)C1(CCCC1)C#N
InChI:   InChI=1/C12H12N2O2/c13-9-12(7-1-2-8-12)10-3-5-11(6-4-10)14(15)16/h3-6H,1-2,7-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.24 g/mol  logS: -3.91945  SlogP: 2.93018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101571  Sterimol/B1: 2.46117  Sterimol/B2: 3.4812  Sterimol/B3: 4.32092
  Sterimol/B4: 4.96161  Sterimol/L: 12.4417 
 
 Surface and Volume Properties
  Accessible surface: 414.358  Positive charged surface: 200.817  Negative charged surface: 213.541  Volume: 206.125
  Hydrophobic surface: 273.951  Hydrophilic surface: 140.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.