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SIAL-ZINC04492892

 MMsINC code: MMs03916165
Type: Neutral
Formula: C15H21N5O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(NC\C=C(/CO)\C)c2nc1
InChI:   InChI=1/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11+,12-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.363 g/mol  logS: -1.35849  SlogP: -1.1162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417039  Sterimol/B1: 2.39623  Sterimol/B2: 4.78935  Sterimol/B3: 4.80483
  Sterimol/B4: 4.87886  Sterimol/L: 18.3492 
 
 Surface and Volume Properties
  Accessible surface: 615.778  Positive charged surface: 483.837  Negative charged surface: 131.94  Volume: 314.875
  Hydrophobic surface: 302.677  Hydrophilic surface: 313.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  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


MMs03916166
SIAL-ZINC04492892