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NCID-ZINC01602974

 MMsINC code: MMs02255726
Type: Ionized
Formula: C15H16N3O6+
SMILES:   O(CC([NH3+])COc1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C15H15N3O6/c16-11(9-23-14-5-1-12(2-6-14)17(19)20)10-24-15-7-3-13(4-8-15)18(21)22/h1-8,11H,9-10,16H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.1736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.308 g/mol  logS: -4.52741  SlogP: 1.5713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0130759  Sterimol/B1: 2.22636  Sterimol/B2: 3.02861  Sterimol/B3: 3.52108
  Sterimol/B4: 4.83189  Sterimol/L: 20.7726 
 
 Surface and Volume Properties
  Accessible surface: 585.328  Positive charged surface: 298.598  Negative charged surface: 286.73  Volume: 293.875
  Hydrophobic surface: 358.828  Hydrophilic surface: 226.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02255725
NCID-ZINC01602974