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PUBCHEM-ZINC06495401

 MMsINC code: MMs03768049
Type: Neutral
Formula: C6H10N4O3
SMILES:   OC1C(O)C(O)c2n(nnn2)C1C
InChI:   InChI=1/C6H10N4O3/c1-2-3(11)4(12)5(13)6-7-8-9-10(2)6/h2-5,11-13H,1H3/t2-,3-,4+,5+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.6526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.171 g/mol  logS: 1.09672  SlogP: -1.8061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201028  Sterimol/B1: 2.77764  Sterimol/B2: 3.42152  Sterimol/B3: 3.86428
  Sterimol/B4: 5.56543  Sterimol/L: 9.25253 
 
 Surface and Volume Properties
  Accessible surface: 340.755  Positive charged surface: 201.049  Negative charged surface: 105.373  Volume: 153.625
  Hydrophobic surface: 152.213  Hydrophilic surface: 188.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.