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CHEMBLOCK-ZINC04473101

 MMsINC code: MMs00552286
Type: Neutral
Formula: C14H13N3O3
SMILES:   Oc1cc(O)ccc1/C(=N\NC(=O)c1cccnc1)/C
InChI:   InChI=1/C14H13N3O3/c1-9(12-5-4-11(18)7-13(12)19)16-17-14(20)10-3-2-6-15-8-10/h2-8,18-19H,1H3,(H,17,20)/b16-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.276 g/mol  logS: -1.86227  SlogP: 1.6468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0056384  Sterimol/B1: 2.04002  Sterimol/B2: 2.11731  Sterimol/B3: 2.50738
  Sterimol/B4: 6.15679  Sterimol/L: 16.9347 
 
 Surface and Volume Properties
  Accessible surface: 495.23  Positive charged surface: 315.84  Negative charged surface: 179.39  Volume: 250
  Hydrophobic surface: 341.273  Hydrophilic surface: 153.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.