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PUBCHEM-ZINC02156094

 MMsINC code: MMs02877467
Type: Neutral
Formula: C12H15N3O4
SMILES:   O(N1CCCCC1)C(=O)Nc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C12H15N3O4/c16-12(19-14-7-2-1-3-8-14)13-10-5-4-6-11(9-10)15(17)18/h4-6,9H,1-3,7-8H2,(H,13,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.269 g/mol  logS: -2.98104  SlogP: 2.5442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511576  Sterimol/B1: 2.52375  Sterimol/B2: 3.1025  Sterimol/B3: 3.77453
  Sterimol/B4: 5.92859  Sterimol/L: 16.2094 
 
 Surface and Volume Properties
  Accessible surface: 491.231  Positive charged surface: 299.969  Negative charged surface: 191.262  Volume: 239.5
  Hydrophobic surface: 360.132  Hydrophilic surface: 131.099
 
 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: no related molecules available.