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PUBCHEM-ZINC06931962

 MMsINC code: MMs03905860
Type: Neutral
Formula: C14H15N3O4
SMILES:   Oc1ccc(cc1)\C=C\1/N=C(N(CC(O)=O)C/1=O)C(N)C
InChI:   InChI=1/C14H15N3O4/c1-8(15)13-16-11(14(21)17(13)7-12(19)20)6-9-2-4-10(18)5-3-9/h2-6,8,18H,7,15H2,1H3,(H,19,20)/b11-6+/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=77.1169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.291 g/mol  logS: -2.27977  SlogP: 0.4056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492223  Sterimol/B1: 2.43742  Sterimol/B2: 2.74919  Sterimol/B3: 3.56505
  Sterimol/B4: 7.57139  Sterimol/L: 14.5108 
 
 Surface and Volume Properties
  Accessible surface: 505.171  Positive charged surface: 319.694  Negative charged surface: 185.477  Volume: 261.75
  Hydrophobic surface: 270.857  Hydrophilic surface: 234.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs03905861
PUBCHEM-ZINC06931962