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NCID-ZINC02025414

 MMsINC code: MMs02378129
Type: Neutral
Formula: C4H8N2O4
SMILES:   O(C(=O)C(O)NC(=O)N)C
InChI:   InChI=1/C4H8N2O4/c1-10-3(8)2(7)6-4(5)9/h2,7H,1H3,(H3,5,6,9)/t2-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-6.91999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.118 g/mol  logS: 0.20332  SlogP: -1.8539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103731  Sterimol/B1: 2.43802  Sterimol/B2: 2.57153  Sterimol/B3: 3.13993
  Sterimol/B4: 5.0283  Sterimol/L: 10.5553 
 
 Surface and Volume Properties
  Accessible surface: 326.637  Positive charged surface: 231.937  Negative charged surface: 94.7  Volume: 124
  Hydrophobic surface: 107.38  Hydrophilic surface: 219.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.