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PUBCHEM-ZINC06692535

 MMsINC code: MMs03840164
Type: Neutral
Formula: C15H15N3O4
SMILES:   O(C(=O)C)c1cc(ccc1)\C=C/1\N(C)C(=NC\1=O)NC(=O)C
InChI:   InChI=1/C15H15N3O4/c1-9(19)16-15-17-14(21)13(18(15)3)8-11-5-4-6-12(7-11)22-10(2)20/h4-8H,1-3H3,(H,16,17,19,21)/b13-8-

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Potential Energy
Epot(MMFF94)=85.8625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.302 g/mol  logS: -3.21672  SlogP: 0.9169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118731  Sterimol/B1: 2.40422  Sterimol/B2: 3.8522  Sterimol/B3: 4.93314
  Sterimol/B4: 6.9115  Sterimol/L: 16.4998 
 
 Surface and Volume Properties
  Accessible surface: 535.076  Positive charged surface: 325.009  Negative charged surface: 210.067  Volume: 274.375
  Hydrophobic surface: 370.188  Hydrophilic surface: 164.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.