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IBS-ZINC05451628

 MMsINC code: MMs01948370
Type: Neutral
Formula: C22H14N4O3
SMILES:   Oc1ccccc1C(=O)N\N=C\1/c2c(N3C/1=Nc1c(cccc1)C3=O)cccc2
InChI:   InChI=1/C22H14N4O3/c27-18-12-6-3-9-15(18)21(28)25-24-19-14-8-2-5-11-17(14)26-20(19)23-16-10-4-1-7-13(16)22(26)29/h1-12,27H,(H,25,28)/b24-19-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.379 g/mol  logS: -6.14828  SlogP: 3.2303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0011258  Sterimol/B1: 2.097  Sterimol/B2: 2.21104  Sterimol/B3: 2.49692
  Sterimol/B4: 11.2213  Sterimol/L: 16.1578 
 
 Surface and Volume Properties
  Accessible surface: 609.07  Positive charged surface: 319.536  Negative charged surface: 289.534  Volume: 344
  Hydrophobic surface: 459.326  Hydrophilic surface: 149.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.