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IBS-ZINC05518848

 MMsINC code: MMs01954860
Type: Neutral
Formula: C18H15N3O5
SMILES:   O1c2cc(ccc2OC1)CNC=1c2c(N(C)C(=O)C=1[N+](=O)[O-])cccc2
InChI:   InChI=1/C18H15N3O5/c1-20-13-5-3-2-4-12(13)16(17(18(20)22)21(23)24)19-9-11-6-7-14-15(8-11)26-10-25-14/h2-8,19H,9-10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.334 g/mol  logS: -4.49095  SlogP: 2.3932  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0221392  Sterimol/B1: 2.8179  Sterimol/B2: 3.0597  Sterimol/B3: 4.86251
  Sterimol/B4: 6.51764  Sterimol/L: 16.4976 
 
 Surface and Volume Properties
  Accessible surface: 552.175  Positive charged surface: 336.134  Negative charged surface: 216.04  Volume: 307.375
  Hydrophobic surface: 375.098  Hydrophilic surface: 177.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.