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ENAMINE-ZINC04564451

 MMsINC code: MMs01548128
Type: Neutral
Formula: C14H13N3O5
SMILES:   O(C(=O)c1n(ccc1)C)CC(=O)Nc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H13N3O5/c1-16-8-2-3-12(16)14(19)22-9-13(18)15-10-4-6-11(7-5-10)17(20)21/h2-8H,9H2,1H3,(H,15,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.274 g/mol  logS: -3.04342  SlogP: 2.088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150212  Sterimol/B1: 2.43884  Sterimol/B2: 2.51058  Sterimol/B3: 2.95513
  Sterimol/B4: 6.03001  Sterimol/L: 18.2828 
 
 Surface and Volume Properties
  Accessible surface: 538.379  Positive charged surface: 287.77  Negative charged surface: 250.61  Volume: 265
  Hydrophobic surface: 352.152  Hydrophilic surface: 186.227
 
 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.