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NCID-ZINC04783452

 MMsINC code: MMs02405898
Type: Neutral
Formula: C6H8N2O4
SMILES:   O1CCN(N2CCOC2=O)C1=O
InChI:   InChI=1/C6H8N2O4/c9-5-7(1-3-11-5)8-2-4-12-6(8)10/h1-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.2883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.14 g/mol  logS: -0.28694  SlogP: -0.1942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171707  Sterimol/B1: 2.53901  Sterimol/B2: 2.84667  Sterimol/B3: 4.0546
  Sterimol/B4: 4.16904  Sterimol/L: 10.3245 
 
 Surface and Volume Properties
  Accessible surface: 333.352  Positive charged surface: 240.882  Negative charged surface: 92.4692  Volume: 143.625
  Hydrophobic surface: 205.261  Hydrophilic surface: 128.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.