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ENAMINE-ZINC03535266

 MMsINC code: MMs01495886
Type: Neutral
Formula: C14H16BrN3O3
SMILES:   Brc1cc(cnc1)C(OCC(=O)NC(C(C)C)(C#N)C)=O
InChI:   InChI=1/C14H16BrN3O3/c1-9(2)14(3,8-16)18-12(19)7-21-13(20)10-4-11(15)6-17-5-10/h4-6,9H,7H2,1-3H3,(H,18,19)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.204 g/mol  logS: -3.20676  SlogP: 2.05538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381731  Sterimol/B1: 2.27243  Sterimol/B2: 3.57395  Sterimol/B3: 4.30378
  Sterimol/B4: 5.20064  Sterimol/L: 18.3796 
 
 Surface and Volume Properties
  Accessible surface: 560.854  Positive charged surface: 301.972  Negative charged surface: 258.882  Volume: 291.625
  Hydrophobic surface: 373.241  Hydrophilic surface: 187.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.