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PUBCHEM-ZINC05386550

 MMsINC code: MMs03255039
Type: Neutral
Formula: C17H19N5O4
SMILES:   O1CC(O)C(O)C(O)C1n1c2c(nc1)ncnc2NCc1ccccc1
InChI:   InChI=1/C17H19N5O4/c23-11-7-26-17(14(25)13(11)24)22-9-21-16-12(22)15(19-8-20-16)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-25H,6-7H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.37 g/mol  logS: -2.80616  SlogP: 0.4118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174655  Sterimol/B1: 3.60381  Sterimol/B2: 4.1056  Sterimol/B3: 5.97376
  Sterimol/B4: 7.77406  Sterimol/L: 13.032 
 
 Surface and Volume Properties
  Accessible surface: 551.59  Positive charged surface: 411.084  Negative charged surface: 140.506  Volume: 322.25
  Hydrophobic surface: 355.081  Hydrophilic surface: 196.509
 
 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: no related molecules available.