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ENAMINE-ZINC04218944

 MMsINC code: MMs01536017
Type: Neutral
Formula: C6H8N2O4
SMILES:   O=C1NC(=O)CN(C1)CC(O)=O
InChI:   InChI=1/C6H8N2O4/c9-4-1-8(3-6(11)12)2-5(10)7-4/h1-3H2,(H,11,12)(H,7,9,10)

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Potential Energy
Epot(MMFF94)=52.4091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.14 g/mol  logS: -0.19299  SlogP: -1.9706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.089588  Sterimol/B1: 2.39432  Sterimol/B2: 2.82734  Sterimol/B3: 2.95697
  Sterimol/B4: 5.66637  Sterimol/L: 10.6076 
 
 Surface and Volume Properties
  Accessible surface: 324.174  Positive charged surface: 203.367  Negative charged surface: 120.807  Volume: 141.125
  Hydrophobic surface: 102.556  Hydrophilic surface: 221.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01536018
ENAMINE-ZINC04218944