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ENAMINE-ZINC06536335

 MMsINC code: MMs01668040
Type: Tautomer
Formula: C16H17N3O3
SMILES:   OC1CC2N(C1)c1nc3c(cc(cc3)C)cc1C(O)NC2=O
InChI:   InChI=1/C16H17N3O3/c1-8-2-3-12-9(4-8)5-11-14(17-12)19-7-10(20)6-13(19)16(22)18-15(11)21/h2-5,10,13,15,20-21H,6-7H2,1H3,(H,18,22)/t10-,13+,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.33 g/mol  logS: -2.80724  SlogP: 0.69902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062638  Sterimol/B1: 3.39627  Sterimol/B2: 3.81808  Sterimol/B3: 4.87672
  Sterimol/B4: 5.02558  Sterimol/L: 14.0165 
 
 Surface and Volume Properties
  Accessible surface: 509.198  Positive charged surface: 337.485  Negative charged surface: 166.678  Volume: 272.25
  Hydrophobic surface: 335.887  Hydrophilic surface: 173.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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Parent related molecule:


MMs01668039
ENAMINE-ZINC06536335