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ASINEX-ZINC00102138

 MMsINC code: MMs00075178
Type: Neutral
Formula: C11H12N2O3
SMILES:   O=C1N(OCC)c2c([N+]([O-])=C1C)cccc2
InChI:   InChI=1/C11H12N2O3/c1-3-16-13-10-7-5-4-6-9(10)12(15)8(2)11(13)14/h4-7H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.1285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.228 g/mol  logS: -3.00788  SlogP: 1.5874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425923  Sterimol/B1: 2.51803  Sterimol/B2: 2.54298  Sterimol/B3: 4.64976
  Sterimol/B4: 6.06952  Sterimol/L: 11.703 
 
 Surface and Volume Properties
  Accessible surface: 412.187  Positive charged surface: 226.511  Negative charged surface: 185.676  Volume: 205.125
  Hydrophobic surface: 317.351  Hydrophilic surface: 94.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.