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NCID-ZINC01731099

 MMsINC code: MMs02353955
Type: Neutral
Formula: C9H10N2O4
SMILES:   O=C1NC(=O)NC(C)=C1\C=C(/C(O)=O)\C
InChI:   InChI=1/C9H10N2O4/c1-4(8(13)14)3-6-5(2)10-9(15)11-7(6)12/h3H,1-2H3,(H,13,14)(H2,10,11,12,15)/b4-3-

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Potential Energy
Epot(MMFF94)=12.3573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.189 g/mol  logS: -1.24741  SlogP: 0.1307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162038  Sterimol/B1: 2.14769  Sterimol/B2: 3.04295  Sterimol/B3: 3.58794
  Sterimol/B4: 6.22909  Sterimol/L: 11.3711 
 
 Surface and Volume Properties
  Accessible surface: 384.28  Positive charged surface: 235.666  Negative charged surface: 148.614  Volume: 179.25
  Hydrophobic surface: 172.054  Hydrophilic surface: 212.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02353956
NCID-ZINC01731099