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PUBCHEM-ZINC00136020

 MMsINC code: MMs02635011
Type: Neutral
Formula: C15H15N3O3
SMILES:   O(C)c1nc(OC)nc(NC(=O)\C=C\c2ccccc2)c1
InChI:   InChI=1/C15H15N3O3/c1-20-14-10-12(17-15(18-14)21-2)16-13(19)9-8-11-6-4-3-5-7-11/h3-10H,1-2H3,(H,16,17,18,19)/b9-8+

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Potential Energy
Epot(MMFF94)=30.2787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.303 g/mol  logS: -4.08857  SlogP: 2.1457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00423846  Sterimol/B1: 2.37436  Sterimol/B2: 2.43209  Sterimol/B3: 2.46299
  Sterimol/B4: 6.85348  Sterimol/L: 18.0753 
 
 Surface and Volume Properties
  Accessible surface: 551.244  Positive charged surface: 365.823  Negative charged surface: 185.421  Volume: 272.125
  Hydrophobic surface: 436.612  Hydrophilic surface: 114.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.