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PUBCHEM-ZINC03802216

 MMsINC code: MMs03076704
Type: Neutral
Formula: C19H23N5O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2nc(OCCc3ccc(cc3)C)nc(N)c2nc1
InChI:   InChI=1/C19H23N5O5/c1-10-2-4-11(5-3-10)6-7-28-19-22-16(20)13-17(23-19)24(9-21-13)18-15(27)14(26)12(8-25)29-18/h2-5,9,12,14-15,18,25-27H,6-8H2,1H3,(H2,20,22,23)/t12-,14-,15-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.423 g/mol  logS: -3.91809  SlogP: 0.04539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323434  Sterimol/B1: 3.42524  Sterimol/B2: 3.9429  Sterimol/B3: 4.76974
  Sterimol/B4: 5.86529  Sterimol/L: 21.6388 
 
 Surface and Volume Properties
  Accessible surface: 694.004  Positive charged surface: 502.322  Negative charged surface: 191.682  Volume: 366.5
  Hydrophobic surface: 419.677  Hydrophilic surface: 274.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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


MMs03076705
PUBCHEM-ZINC03802216