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CHEMBRIDGE-ZINC00178900

 MMsINC code: MMs00593271
Type: Neutral
Formula: C18H15N3O4
SMILES:   o1nc(-c2ccccc2)c(C(=O)Nc2cc([N+](=O)[O-])ccc2C)c1C
InChI:   InChI=1/C18H15N3O4/c1-11-8-9-14(21(23)24)10-15(11)19-18(22)16-12(2)25-20-17(16)13-6-4-3-5-7-13/h3-10H,1-2H3,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.335 g/mol  logS: -5.66049  SlogP: 4.11894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175569  Sterimol/B1: 2.42798  Sterimol/B2: 4.87591  Sterimol/B3: 6.52224
  Sterimol/B4: 7.0287  Sterimol/L: 13.5639 
 
 Surface and Volume Properties
  Accessible surface: 562.469  Positive charged surface: 251.474  Negative charged surface: 310.995  Volume: 304.5
  Hydrophobic surface: 428.048  Hydrophilic surface: 134.421
 
 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.