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PUBCHEM-ZINC06117262

 MMsINC code: MMs03546248
Type: Neutral
Formula: C19H21N5O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(NC3CCc4c3cccc4)c2nc1
InChI:   InChI=1/C19H21N5O4/c25-7-13-15(26)16(27)19(28-13)24-9-22-14-17(20-8-21-18(14)24)23-12-6-5-10-3-1-2-4-11(10)12/h1-4,8-9,12-13,15-16,19,25-27H,5-7H2,(H,20,21,23)/t12-,13+,15+,16+,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.408 g/mol  logS: -3.1918  SlogP: 0.72817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586311  Sterimol/B1: 2.097  Sterimol/B2: 2.71342  Sterimol/B3: 6.0127
  Sterimol/B4: 6.417  Sterimol/L: 17.8198 
 
 Surface and Volume Properties
  Accessible surface: 639.816  Positive charged surface: 467.867  Negative charged surface: 171.949  Volume: 347
  Hydrophobic surface: 416.184  Hydrophilic surface: 223.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules


MMs03546249
PUBCHEM-ZINC06117262