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NCID-ZINC05437879

 MMsINC code: MMs02462252
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)=18.1821 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: 0.162159  Sterimol/B1: 2.35111  Sterimol/B2: 3.56271  Sterimol/B3: 3.79518
  Sterimol/B4: 7.97816  Sterimol/L: 12.2172 
 
 Surface and Volume Properties
  Accessible surface: 466.06  Positive charged surface: 325.138  Negative charged surface: 140.922  Volume: 242.625
  Hydrophobic surface: 180.901  Hydrophilic surface: 285.159
 
 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.