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IBS-ZINC00711796

 MMsINC code: MMs01757411
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.208 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: 0.216892  Sterimol/B1: 3.47851  Sterimol/B2: 3.81741  Sterimol/B3: 5.35295
  Sterimol/B4: 7.068  Sterimol/L: 14.3619 
 
 Surface and Volume Properties
  Accessible surface: 550.41  Positive charged surface: 281.502  Negative charged surface: 264.043  Volume: 302.75
  Hydrophobic surface: 329.156  Hydrophilic surface: 221.254
 
 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.