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ENAMINE-ZINC03174655

 MMsINC code: MMs01295363
Type: Neutral
Formula: C16H15N3O3
SMILES:   Oc1c(cccc1O)\C=N\c1cc2nc(n(c2cc1)C)CO
InChI:   InChI=1/C16H15N3O3/c1-19-13-6-5-11(7-12(13)18-15(19)9-20)17-8-10-3-2-4-14(21)16(10)22/h2-8,20-22H,9H2,1H3/b17-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.3812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.314 g/mol  logS: -2.50227  SlogP: 2.853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308665  Sterimol/B1: 2.45669  Sterimol/B2: 2.49502  Sterimol/B3: 4.00812
  Sterimol/B4: 5.42219  Sterimol/L: 17.3199 
 
 Surface and Volume Properties
  Accessible surface: 544.741  Positive charged surface: 367.313  Negative charged surface: 177.428  Volume: 278
  Hydrophobic surface: 357.369  Hydrophilic surface: 187.372
 
 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.