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PUBCHEM-ZINC04629103

 MMsINC code: MMs03143103
Type: Neutral
Formula: C5H4N2O4
SMILES:   O=C/1NC(=O)N\C\1=C\C(O)=O
InChI:   InChI=1/C5H4N2O4/c8-3(9)1-2-4(10)7-5(11)6-2/h1H,(H,8,9)(H2,6,7,10,11)/b2-1+

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Potential Energy
Epot(MMFF94)=4.56201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.097 g/mol  logS: -0.70769  SlogP: -1.2057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00109334  Sterimol/B1: 2.097  Sterimol/B2: 2.11423  Sterimol/B3: 2.56822
  Sterimol/B4: 4.61228  Sterimol/L: 10.793 
 
 Surface and Volume Properties
  Accessible surface: 293.94  Positive charged surface: 167.069  Negative charged surface: 126.871  Volume: 117.625
  Hydrophobic surface: 43.3995  Hydrophilic surface: 250.5405
 
 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


MMs03143104
PUBCHEM-ZINC04629103