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CHEMDIV-ZINC06785651

 MMsINC code: MMs01023409
Type: Neutral
Formula: C16H13N3O3
SMILES:   o1nc(cc1-c1cccnc1)C(=O)Nc1cc(ccc1O)C
InChI:   InChI=1/C16H13N3O3/c1-10-4-5-14(20)12(7-10)18-16(21)13-8-15(22-19-13)11-3-2-6-17-9-11/h2-9,20H,1H3,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.298 g/mol  logS: -3.40315  SlogP: 3.00292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0124746  Sterimol/B1: 2.19226  Sterimol/B2: 2.51695  Sterimol/B3: 2.87528
  Sterimol/B4: 7.04729  Sterimol/L: 17.6564 
 
 Surface and Volume Properties
  Accessible surface: 533.61  Positive charged surface: 327.223  Negative charged surface: 206.387  Volume: 270
  Hydrophobic surface: 398.251  Hydrophilic surface: 135.359
 
 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.