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CHEMBLOCK-ZINC01431717

 MMsINC code: MMs00524082
Type: Neutral
Formula: C6H8N2O4
SMILES:   O=C1NC(=O)NC1CC(OC)=O
InChI:   InChI=1/C6H8N2O4/c1-12-4(9)2-3-5(10)8-6(11)7-3/h3H,2H2,1H3,(H2,7,8,10,11)/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=-12.1168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.14 g/mol  logS: -0.43057  SlogP: -1.2425  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.064348  Sterimol/B1: 2.72733  Sterimol/B2: 3.22266  Sterimol/B3: 3.77674
  Sterimol/B4: 4.10166  Sterimol/L: 11.4644 
 
 Surface and Volume Properties
  Accessible surface: 343.065  Positive charged surface: 231.114  Negative charged surface: 111.952  Volume: 141.25
  Hydrophobic surface: 147.013  Hydrophilic surface: 196.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.