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NCID-ZINC01749025

 MMsINC code: MMs02361608
Type: Neutral
Formula: C15H16N2O4
SMILES:   O(CCCOc1cc([N+](=O)[O-])ccc1)c1cc(N)ccc1
InChI:   InChI=1/C15H16N2O4/c16-12-4-1-6-14(10-12)20-8-3-9-21-15-7-2-5-13(11-15)17(18)19/h1-2,4-7,10-11H,3,8-9,16H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1267 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: 0.00549496  Sterimol/B1: 2.37273  Sterimol/B2: 2.37863  Sterimol/B3: 2.59121
  Sterimol/B4: 5.90161  Sterimol/L: 19.5194 
 
 Surface and Volume Properties
  Accessible surface: 550.88  Positive charged surface: 308.36  Negative charged surface: 242.52  Volume: 264.625
  Hydrophobic surface: 395.019  Hydrophilic surface: 155.861
 
 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.