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NCID-ZINC01749009

 MMsINC code: MMs02361603
Type: Neutral
Formula: C15H16N2O4
SMILES:   O(CCCOc1ccc([N+](=O)[O-])cc1)c1cc(N)ccc1
InChI:   InChI=1/C15H16N2O4/c16-12-3-1-4-15(11-12)21-10-2-9-20-14-7-5-13(6-8-14)17(18)19/h1,3-8,11H,2,9-10,16H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.9335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.303 g/mol  logS: -3.99286  SlogP: 3.0249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00544494  Sterimol/B1: 2.37387  Sterimol/B2: 2.37727  Sterimol/B3: 2.56478
  Sterimol/B4: 5.97193  Sterimol/L: 19.6602 
 
 Surface and Volume Properties
  Accessible surface: 553.906  Positive charged surface: 310.57  Negative charged surface: 243.336  Volume: 269.25
  Hydrophobic surface: 396.13  Hydrophilic surface: 157.776
 
 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.