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ENAMINE-ZINC06852493

 MMsINC code: MMs01706918
Type: Neutral
Formula: C16H15N3O4
SMILES:   o1nc(cc1C(OCC(=O)N1N=C(CC1)c1ccccc1)=O)C
InChI:   InChI=1/C16H15N3O4/c1-11-9-14(23-18-11)16(21)22-10-15(20)19-8-7-13(17-19)12-5-3-2-4-6-12/h2-6,9H,7-8,10H2,1H3

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Potential Energy
Epot(MMFF94)=83.0311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.313 g/mol  logS: -3.28255  SlogP: 1.77642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00682776  Sterimol/B1: 2.38153  Sterimol/B2: 2.51199  Sterimol/B3: 4.47401
  Sterimol/B4: 5.63822  Sterimol/L: 19.529 
 
 Surface and Volume Properties
  Accessible surface: 579.815  Positive charged surface: 340.854  Negative charged surface: 238.961  Volume: 287.75
  Hydrophobic surface: 454.57  Hydrophilic surface: 125.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.