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PUBCHEM-ZINC05850506

 MMsINC code: MMs03416472
Type: Neutral
Formula: C10H18N4O5
SMILES:   O1C(CO)C(O)C(O)C1N1C2NC=NC(O)C2NC1
InChI:   InChI=1/C10H18N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2,4-10,13,15-18H,1,3H2,(H,11,12)/t4-,5+,6-,7-,8+,9+,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.7857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.277 g/mol  logS: 1.45432  SlogP: -4.0673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18771  Sterimol/B1: 2.53827  Sterimol/B2: 4.05536  Sterimol/B3: 5.50574
  Sterimol/B4: 5.62096  Sterimol/L: 12.391 
 
 Surface and Volume Properties
  Accessible surface: 465.694  Positive charged surface: 374.017  Negative charged surface: 91.6771  Volume: 235.25
  Hydrophobic surface: 168.948  Hydrophilic surface: 296.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.