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ENAMINE-ZINC03474397

 MMsINC code: MMs01462808
Type: Neutral
Formula: C13H13N3O4
SMILES:   O(C(=O)c1ccc(cc1)C#N)CC(=O)NC(=O)NCC
InChI:   InChI=1/C13H13N3O4/c1-2-15-13(19)16-11(17)8-20-12(18)10-5-3-9(7-14)4-6-10/h3-6H,2,8H2,1H3,(H2,15,16,17,19)

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Potential Energy
Epot(MMFF94)=34.9826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.264 g/mol  logS: -2.84585  SlogP: 0.560784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00593773  Sterimol/B1: 2.37458  Sterimol/B2: 2.37619  Sterimol/B3: 3.94823
  Sterimol/B4: 4.22972  Sterimol/L: 19.8864 
 
 Surface and Volume Properties
  Accessible surface: 534.807  Positive charged surface: 324.999  Negative charged surface: 209.808  Volume: 250.25
  Hydrophobic surface: 288.592  Hydrophilic surface: 246.215
 
 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.