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IBS-ZINC00521223

 MMsINC code: MMs01744961
Type: Neutral
Formula: C15H11N3O2
SMILES:   Oc1cc(ccc1)\C=N\N=C\1/c2c(NC/1=O)cccc2
InChI:   InChI=1/C15H11N3O2/c19-11-5-3-4-10(8-11)9-16-18-14-12-6-1-2-7-13(12)17-15(14)20/h1-9,19H,(H,17,18,20)/b16-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.272 g/mol  logS: -3.78068  SlogP: 2.1675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00115803  Sterimol/B1: 2.14833  Sterimol/B2: 2.18839  Sterimol/B3: 2.44293
  Sterimol/B4: 5.80576  Sterimol/L: 16.6603 
 
 Surface and Volume Properties
  Accessible surface: 501.11  Positive charged surface: 295.541  Negative charged surface: 205.569  Volume: 246
  Hydrophobic surface: 336.234  Hydrophilic surface: 164.876
 
 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.