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NCID-ZINC06009800

 MMsINC code: MMs02516521
Type: Neutral
Formula: C18H21N5O6
SMILES:   O=C/1N\C(\N\C\1=C/c1c2c([nH]c1)cccc2)=N/N=C/C(O)C(O)C(O)C(O)
CO
InChI:   InChI=1/C18H21N5O6/c24-8-14(26)16(28)15(27)13(25)7-20-23-18-21-12(17(29)22-18)5-9-6-19-11-4-2-1-3-10(9)11/h1-7,13-16,19,24-28H,8H2,(H2,21,22,23,29)/b12-5-,20-7+/t13-,14+,15+,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.395 g/mol  logS: -2.09096  SlogP: -1.9941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353167  Sterimol/B1: 2.40893  Sterimol/B2: 3.53525  Sterimol/B3: 4.41273
  Sterimol/B4: 8.81459  Sterimol/L: 18.37 
 
 Surface and Volume Properties
  Accessible surface: 673.446  Positive charged surface: 417.849  Negative charged surface: 250.227  Volume: 353.25
  Hydrophobic surface: 323.94  Hydrophilic surface: 349.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 8  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.