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NCID-ZINC05639773

 MMsINC code: MMs02481477
Type: Neutral
Formula: C13H14N6O5
SMILES:   O1C(C2OC(OC2C1n1ncc2-c3n(C=Nc12)cnn3)OC)CO
InChI:   InChI=1/C13H14N6O5/c1-21-13-23-8-7(3-20)22-12(9(8)24-13)19-10-6(2-16-19)11-17-15-5-18(11)4-14-10/h2,4-5,7-9,12-13,20H,3H2,1H3/t7-,8-,9+,12-,13+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.84 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.292 g/mol  logS: -1.744  SlogP: -0.6377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181253  Sterimol/B1: 2.3582  Sterimol/B2: 3.35616  Sterimol/B3: 4.87908
  Sterimol/B4: 7.32317  Sterimol/L: 14.0985 
 
 Surface and Volume Properties
  Accessible surface: 503.09  Positive charged surface: 363.655  Negative charged surface: 139.435  Volume: 273.875
  Hydrophobic surface: 293.415  Hydrophilic surface: 209.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 9  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.