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APOLLO-ZINC04288322

MMsINC code: MMs00058492

Type: Neutral
Formula: C11H12N2O3
SMILES:   O=Cc1cc([N+](=O)[O-])c(N2CCCC2)cc1
InChI:   InChI=1/C11H12N2O3/c14-8-9-3-4-10(11(7-9)13(15)16)12-5-1-2-6-12/h3-4,7-8H,1-2,5-6H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=120.394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.228 g/mol  logS: -2.66101  SlogP: 2.0075  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.109117  Sterimol/B1: 2.53147  Sterimol/B2: 3.36899  Sterimol/B3: 3.38699
  Sterimol/B4: 6.79238  Sterimol/L: 11.9059 
 
 Surface and Volume Properties
  Accessible surface: 406.948  Positive charged surface: 250.523  Negative charged surface: 156.425  Volume: 200.875
  Hydrophobic surface: 259.159  Hydrophilic surface: 147.789
 
 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.