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PUBCHEM-ZINC03985981

 MMsINC code: MMs03086301
Type: Neutral
Formula: C14H19N5O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(NC3CCOC3)c2nc1
InChI:   InChI=1/C14H19N5O5/c20-3-8-10(21)11(22)14(24-8)19-6-17-9-12(15-5-16-13(9)19)18-7-1-2-23-4-7/h5-8,10-11,14,20-22H,1-4H2,(H,15,16,18)/t7-,8-,10-,11-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.336 g/mol  logS: -1.53151  SlogP: -1.2659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413439  Sterimol/B1: 2.52571  Sterimol/B2: 2.78916  Sterimol/B3: 4.00099
  Sterimol/B4: 7.08877  Sterimol/L: 17.1737 
 
 Surface and Volume Properties
  Accessible surface: 569.459  Positive charged surface: 466.961  Negative charged surface: 102.498  Volume: 293.25
  Hydrophobic surface: 320.873  Hydrophilic surface: 248.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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


MMs03086302
PUBCHEM-ZINC03985981