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PUBCHEM-ZINC05830117

 MMsINC code: MMs03405000
Type: Neutral
Formula: C6H8N2O4
SMILES:   OC(=O)C(N)C(CC(O)=O)C#N
InChI:   InChI=1/C6H8N2O4/c7-2-3(1-4(9)10)5(8)6(11)12/h3,5H,1,8H2,(H,9,10)(H,11,12)/t3-,5-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.7748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.14 g/mol  logS: 0.71065  SlogP: -0.987216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1926  Sterimol/B1: 2.61436  Sterimol/B2: 3.45566  Sterimol/B3: 3.54594
  Sterimol/B4: 5.0654  Sterimol/L: 10.7436 
 
 Surface and Volume Properties
  Accessible surface: 336.658  Positive charged surface: 182.749  Negative charged surface: 153.909  Volume: 145.5
  Hydrophobic surface: 58.9515  Hydrophilic surface: 277.7065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03405001
PUBCHEM-ZINC05830117