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NCID-ZINC04726317

 MMsINC code: MMs02398312
Type: Neutral
Formula: C5H6N2O4
SMILES:   OC(=O)\C=C/C(=O)NC(=O)N
InChI:   InChI=1/C5H6N2O4/c6-5(11)7-3(8)1-2-4(9)10/h1-2H,(H,9,10)(H3,6,7,8,11)/b2-1+

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Potential Energy
Epot(MMFF94)=-18.399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.113 g/mol  logS: -0.59929  SlogP: -1.1779  Reactive groups: 0
 
 Topological Properties
  Globularity: 9.24926e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09713  Sterimol/B3: 2.95761
  Sterimol/B4: 3.66219  Sterimol/L: 12.6617 
 
 Surface and Volume Properties
  Accessible surface: 325.402  Positive charged surface: 180.34  Negative charged surface: 145.062  Volume: 128.125
  Hydrophobic surface: 58.3626  Hydrophilic surface: 267.0394
 
 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


MMs02398313
NCID-ZINC04726317