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CHEMDIV-ZINC00214333

 MMsINC code: MMs00841364
Type: Neutral
Formula: C13H16N2O3
SMILES:   OC(=O)C1CCCCC1C(=O)Nc1ncccc1
InChI:   InChI=1/C13H16N2O3/c16-12(15-11-7-3-4-8-14-11)9-5-1-2-6-10(9)13(17)18/h3-4,7-10H,1-2,5-6H2,(H,17,18)(H,14,15,16)/t9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=29.7426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.282 g/mol  logS: -1.73171  SlogP: 1.9111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588489  Sterimol/B1: 2.92014  Sterimol/B2: 3.38536  Sterimol/B3: 3.55564
  Sterimol/B4: 6.21716  Sterimol/L: 13.996 
 
 Surface and Volume Properties
  Accessible surface: 458.583  Positive charged surface: 319.402  Negative charged surface: 139.181  Volume: 237.25
  Hydrophobic surface: 342.823  Hydrophilic surface: 115.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00841365
CHEMDIV-ZINC00214333