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PUBCHEM-ZINC00240971

 MMsINC code: MMs02644696
Type: Neutral
Formula: C12H16N2O3
SMILES:   OC1CCN(CC1)Cc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C12H16N2O3/c15-12-4-6-13(7-5-12)9-10-2-1-3-11(8-10)14(16)17/h1-3,8,12,15H,4-7,9H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.2629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.271 g/mol  logS: -2.3964  SlogP: 1.8179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143751  Sterimol/B1: 2.52212  Sterimol/B2: 3.29661  Sterimol/B3: 4.02426
  Sterimol/B4: 5.97916  Sterimol/L: 13.4567 
 
 Surface and Volume Properties
  Accessible surface: 448.982  Positive charged surface: 277.697  Negative charged surface: 171.285  Volume: 224
  Hydrophobic surface: 308.595  Hydrophilic surface: 140.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02644697
PUBCHEM-ZINC00240971