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NCID-ZINC01635932

 MMsINC code: MMs02279557
Type: Neutral
Formula: C21H15N3O3
SMILES:   Oc1ccc(cc1)C(=O)NN1C(=Nc2c(cccc2)C1=O)c1ccccc1
InChI:   InChI=1/C21H15N3O3/c25-16-12-10-15(11-13-16)20(26)23-24-19(14-6-2-1-3-7-14)22-18-9-5-4-8-17(18)21(24)27/h1-13,25H,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.369 g/mol  logS: -5.5438  SlogP: 3.2713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558015  Sterimol/B1: 2.5361  Sterimol/B2: 3.22634  Sterimol/B3: 3.84557
  Sterimol/B4: 9.18573  Sterimol/L: 16.9529 
 
 Surface and Volume Properties
  Accessible surface: 590.705  Positive charged surface: 316.757  Negative charged surface: 273.948  Volume: 332
  Hydrophobic surface: 466.212  Hydrophilic surface: 124.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.