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MAYBRIDGE-ZINC00138607

 MMsINC code: MMs02138889
Type: Neutral
Formula: C14H17N3O3
SMILES:   O1N=C(NC1c1ccccc1O)CC(=O)N1CCCC1
InChI:   InChI=1/C14H17N3O3/c18-11-6-2-1-5-10(11)14-15-12(16-20-14)9-13(19)17-7-3-4-8-17/h1-2,5-6,14,18H,3-4,7-9H2,(H,15,16)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=67.2725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.308 g/mol  logS: -1.92706  SlogP: 1.4321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054659  Sterimol/B1: 2.52469  Sterimol/B2: 3.15278  Sterimol/B3: 3.84581
  Sterimol/B4: 5.88189  Sterimol/L: 16.3341 
 
 Surface and Volume Properties
  Accessible surface: 514.953  Positive charged surface: 348.189  Negative charged surface: 166.763  Volume: 256.5
  Hydrophobic surface: 380.683  Hydrophilic surface: 134.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.