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IBS-ZINC00711798

 MMsINC code: MMs01757412
Type: Neutral
Formula: C18H15N3O5
SMILES:   Oc1ccc([N+](=O)[O-])cc1C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O
InChI:   InChI=1/C18H15N3O5/c22-15-6-5-9(21(25)26)7-12(15)17-16-11(8-14(20-17)18(23)24)10-3-1-2-4-13(10)19-16/h1-7,14,17,19-20,22H,8H2,(H,23,24)/t14-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.1613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.334 g/mol  logS: -3.94409  SlogP: 2.56547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223741  Sterimol/B1: 4.21734  Sterimol/B2: 4.5823  Sterimol/B3: 5.24437
  Sterimol/B4: 6.00021  Sterimol/L: 13.6992 
 
 Surface and Volume Properties
  Accessible surface: 551.665  Positive charged surface: 277.252  Negative charged surface: 270.242  Volume: 303.625
  Hydrophobic surface: 306.558  Hydrophilic surface: 245.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.