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PUBCHEM-ZINC04703115

 MMsINC code: MMs03160820
Type: Neutral
Formula: C14H17N3O4
SMILES:   O(C(=O)c1ccc(cc1)\C=N\NC(=O)C(=O)NC(C)C)C
InChI:   InChI=1/C14H17N3O4/c1-9(2)16-12(18)13(19)17-15-8-10-4-6-11(7-5-10)14(20)21-3/h4-9H,1-3H3,(H,16,18)(H,17,19)/b15-8+

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Potential Energy
Epot(MMFF94)=83.5774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.307 g/mol  logS: -2.97897  SlogP: 0.4479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143707  Sterimol/B1: 2.13762  Sterimol/B2: 4.3622  Sterimol/B3: 4.44122
  Sterimol/B4: 4.468  Sterimol/L: 19.6382 
 
 Surface and Volume Properties
  Accessible surface: 582.009  Positive charged surface: 386.904  Negative charged surface: 195.105  Volume: 275.875
  Hydrophobic surface: 365.689  Hydrophilic surface: 216.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.