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MAYBRIDGE-ZINC04299807

 MMsINC code: MMs02163556
Type: Neutral
Formula: C10H12N2O3
SMILES:   O1CCN(CC1)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C10H12N2O3/c13-12(14)10-4-2-1-3-9(10)11-5-7-15-8-6-11/h1-4H,5-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.217 g/mol  logS: -2.394  SlogP: 1.4314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191413  Sterimol/B1: 2.50535  Sterimol/B2: 3.52639  Sterimol/B3: 3.63139
  Sterimol/B4: 6.74614  Sterimol/L: 11.1379 
 
 Surface and Volume Properties
  Accessible surface: 387.214  Positive charged surface: 247.45  Negative charged surface: 139.764  Volume: 190.25
  Hydrophobic surface: 297.732  Hydrophilic surface: 89.482
 
 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.