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PHARMEK-ZINC01745743

 MMsINC code: MMs02621549
Type: Neutral
Formula: C17H19N7O5
SMILES:   O1C(CO)C(O)C(O)C1N/1c2ncnc(N)c2N\C\1=N/N=C/c1ccc(O)cc1
InChI:   InChI=1/C17H19N7O5/c18-14-11-15(20-7-19-14)24(16-13(28)12(27)10(6-25)29-16)17(22-11)23-21-5-8-1-3-9(26)4-2-8/h1-5,7,10,12-13,16,25-28H,6H2,(H,22,23)(H2,18,19,20)/b21-5+/t10-,12-,13-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.383 g/mol  logS: -2.05137  SlogP: -1.1746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203809  Sterimol/B1: 2.73705  Sterimol/B2: 3.47338  Sterimol/B3: 3.53268
  Sterimol/B4: 9.24493  Sterimol/L: 18.8871 
 
 Surface and Volume Properties
  Accessible surface: 654.234  Positive charged surface: 484.667  Negative charged surface: 169.567  Volume: 347.25
  Hydrophobic surface: 292.508  Hydrophilic surface: 361.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.