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ASINEX-ZINC00917586

 MMsINC code: MMs00219368
Type: Neutral
Formula: C16H13N3O2
SMILES:   o1nc(-c2ccccc2)c(C(=O)Nc2cccnc2)c1C
InChI:   InChI=1/C16H13N3O2/c1-11-14(16(20)18-13-8-5-9-17-10-13)15(19-21-11)12-6-3-2-4-7-12/h2-10H,1H3,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.6055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.299 g/mol  logS: -3.45165  SlogP: 3.29732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780339  Sterimol/B1: 2.48047  Sterimol/B2: 3.25125  Sterimol/B3: 3.46797
  Sterimol/B4: 8.95994  Sterimol/L: 13.9137 
 
 Surface and Volume Properties
  Accessible surface: 505.082  Positive charged surface: 281.007  Negative charged surface: 224.076  Volume: 265
  Hydrophobic surface: 426.572  Hydrophilic surface: 78.51
 
 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.