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ASINEX-ZINC04967338

 MMsINC code: MMs00416160
Type: Neutral
Formula: C6H8N2O4
SMILES:   O=C1NC(=O)NC(CC1)C(O)=O
InChI:   InChI=1/C6H8N2O4/c9-4-2-1-3(5(10)11)7-6(12)8-4/h3H,1-2H2,(H,10,11)(H2,7,8,9,12)/t3-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.49293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.14 g/mol  logS: -0.22001  SlogP: -0.9408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0929672  Sterimol/B1: 2.50558  Sterimol/B2: 2.92062  Sterimol/B3: 3.31777
  Sterimol/B4: 5.52686  Sterimol/L: 10.4798 
 
 Surface and Volume Properties
  Accessible surface: 324.05  Positive charged surface: 189.868  Negative charged surface: 134.183  Volume: 139.5
  Hydrophobic surface: 90.27  Hydrophilic surface: 233.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00416161
ASINEX-ZINC04967338