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MAYBRIDGE-ZINC00155684

 MMsINC code: MMs02142940
Type: Neutral
Formula: C14H15N3O3
SMILES:   OC(=O)CCCC(=O)Nc1[nH]nc(c1)-c1ccccc1
InChI:   InChI=1/C14H15N3O3/c18-13(7-4-8-14(19)20)15-12-9-11(16-17-12)10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H,19,20)(H2,15,16,17,18)

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Potential Energy
Epot(MMFF94)=52.068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.292 g/mol  logS: -2.6909  SlogP: 2.2701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0073005  Sterimol/B1: 2.37399  Sterimol/B2: 2.37668  Sterimol/B3: 2.97909
  Sterimol/B4: 6.97152  Sterimol/L: 17.6503 
 
 Surface and Volume Properties
  Accessible surface: 526.459  Positive charged surface: 314.698  Negative charged surface: 211.761  Volume: 257.875
  Hydrophobic surface: 320.915  Hydrophilic surface: 205.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs02142941
MAYBRIDGE-ZINC00155684