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NCID-ZINC05437876

 MMsINC code: MMs02462251
Type: Neutral
Formula: C11H16N4O5
SMILES:   O1C(C2OC(OC2C1N1C=NC(=NC1=O)N)(C)C)CO
InChI:   InChI=1/C11H16N4O5/c1-11(2)19-6-5(3-16)18-8(7(6)20-11)15-4-13-9(12)14-10(15)17/h4-8,16H,3H2,1-2H3,(H2,12,14,17)/t5-,6-,7-,8+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.14639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.272 g/mol  logS: -1.78374  SlogP: -0.9977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.252855  Sterimol/B1: 2.29801  Sterimol/B2: 3.81932  Sterimol/B3: 4.17353
  Sterimol/B4: 8.60381  Sterimol/L: 11.6251 
 
 Surface and Volume Properties
  Accessible surface: 471.735  Positive charged surface: 335.899  Negative charged surface: 135.836  Volume: 243.75
  Hydrophobic surface: 195.592  Hydrophilic surface: 276.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.