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CHEMDIV-ZINC06817079

 MMsINC code: MMs01040423
Type: Neutral
Formula: C17H11N3O4
SMILES:   O1c2c(C=C(c3onc(n3)-c3ncccc3)C1=O)cccc2OC
InChI:   InChI=1/C17H11N3O4/c1-22-13-7-4-5-10-9-11(17(21)23-14(10)13)16-19-15(20-24-16)12-6-2-3-8-18-12/h2-9H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.292 g/mol  logS: -5.10838  SlogP: 2.5998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00316682  Sterimol/B1: 2.30071  Sterimol/B2: 2.52512  Sterimol/B3: 2.55778
  Sterimol/B4: 6.77273  Sterimol/L: 17.7432 
 
 Surface and Volume Properties
  Accessible surface: 549.985  Positive charged surface: 330.791  Negative charged surface: 219.194  Volume: 282.125
  Hydrophobic surface: 413.825  Hydrophilic surface: 136.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.