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PUBCHEM-ZINC03871472

 MMsINC code: MMs03080484
Type: Neutral
Formula: C9H16N2O4
SMILES:   O1C2C(N=C1N(C)C)C(O)C(O)C2CO
InChI:   InChI=1/C9H16N2O4/c1-11(2)9-10-5-7(14)6(13)4(3-12)8(5)15-9/h4-8,12-14H,3H2,1-2H3/t4-,5-,6+,7+,8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.2269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.237 g/mol  logS: 0.4049  SlogP: -1.9847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101329  Sterimol/B1: 2.44319  Sterimol/B2: 3.46112  Sterimol/B3: 3.75362
  Sterimol/B4: 5.12012  Sterimol/L: 11.5884 
 
 Surface and Volume Properties
  Accessible surface: 417.683  Positive charged surface: 368.435  Negative charged surface: 49.2471  Volume: 198
  Hydrophobic surface: 263.085  Hydrophilic surface: 154.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.