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MAYBRIDGE-ZINC04381589

 MMsINC code: MMs02173033
Type: Ionized
Formula: C14H7N2O6-
SMILES:   O=C1N(CC(=O)[O-])C(=O)c2c3c1cc([N+](=O)[O-])cc3ccc2
InChI:   InChI=1/C14H8N2O6/c17-11(18)6-15-13(19)9-3-1-2-7-4-8(16(21)22)5-10(12(7)9)14(15)20/h1-5H,6H2,(H,17,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.218 g/mol  logS: -4.85913  SlogP: 0.0939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501088  Sterimol/B1: 2.5287  Sterimol/B2: 2.53314  Sterimol/B3: 3.7769
  Sterimol/B4: 8.60885  Sterimol/L: 13.2752 
 
 Surface and Volume Properties
  Accessible surface: 455.075  Positive charged surface: 176.431  Negative charged surface: 268.646  Volume: 238
  Hydrophobic surface: 222.686  Hydrophilic surface: 232.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02173032
MAYBRIDGE-ZINC04381589