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CHEMDIV-ZINC03908278

 MMsINC code: MMs00920087
Type: Neutral
Formula: C16H13N3O3
SMILES:   o1nc(cc1-c1cc(O)ccc1)C(=O)NCc1cccnc1
InChI:   InChI=1/C16H13N3O3/c20-13-5-1-4-12(7-13)15-8-14(19-22-15)16(21)18-10-11-3-2-6-17-9-11/h1-9,20H,10H2,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.2091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.298 g/mol  logS: -2.87327  SlogP: 2.6386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026148  Sterimol/B1: 3.0681  Sterimol/B2: 3.37698  Sterimol/B3: 3.86116
  Sterimol/B4: 5.35836  Sterimol/L: 18.1864 
 
 Surface and Volume Properties
  Accessible surface: 545.08  Positive charged surface: 325.701  Negative charged surface: 219.379  Volume: 272.375
  Hydrophobic surface: 393.187  Hydrophilic surface: 151.893
 
 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.