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IFLAB-ZINC04263861

 MMsINC code: MMs02032048
Type: Neutral
Formula: C16H9N3O3
SMILES:   O=C1NC(=O)c2c1cc(NC(=O)c1ccc(cc1)C#N)cc2
InChI:   InChI=1/C16H9N3O3/c17-8-9-1-3-10(4-2-9)14(20)18-11-5-6-12-13(7-11)16(22)19-15(12)21/h1-7H,(H,18,20)(H,19,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.266 g/mol  logS: -4.36164  SlogP: 1.69418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0140043  Sterimol/B1: 2.23908  Sterimol/B2: 2.97662  Sterimol/B3: 3.31255
  Sterimol/B4: 5.49845  Sterimol/L: 17.7603 
 
 Surface and Volume Properties
  Accessible surface: 505.03  Positive charged surface: 250.98  Negative charged surface: 254.05  Volume: 258
  Hydrophobic surface: 253.189  Hydrophilic surface: 251.841
 
 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.