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MAYBRIDGE-ZINC04361860

 MMsINC code: MMs02170718
Type: Neutral
Formula: C12H16N2O3
SMILES:   O1C(CN(CC1C)c1ccccc1[N+](=O)[O-])C
InChI:   InChI=1/C12H16N2O3/c1-9-7-13(8-10(2)17-9)11-5-3-4-6-12(11)14(15)16/h3-6,9-10H,7-8H2,1-2H3/t9-,10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.271 g/mol  logS: -3.04842  SlogP: 2.2084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2557  Sterimol/B1: 2.37688  Sterimol/B2: 4.20211  Sterimol/B3: 5.08501
  Sterimol/B4: 7.23335  Sterimol/L: 11.9324 
 
 Surface and Volume Properties
  Accessible surface: 442.086  Positive charged surface: 269.702  Negative charged surface: 172.385  Volume: 224.5
  Hydrophobic surface: 319.827  Hydrophilic surface: 122.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.