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NCID-ZINC05351586

 MMsINC code: MMs02454027
Type: Neutral
Formula: C11H19N3O6
SMILES:   O1C2C(OC(OC2)(C)C)C(NC(=O)N(N=O)C)C1OC
InChI:   InChI=1/C11H19N3O6/c1-11(2)18-5-6-8(20-11)7(9(17-4)19-6)12-10(15)14(3)13-16/h6-9H,5H2,1-4H3,(H,12,15)/t6-,7-,8+,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.288 g/mol  logS: -1.49703  SlogP: 0.2006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138847  Sterimol/B1: 2.48943  Sterimol/B2: 3.14953  Sterimol/B3: 4.5553
  Sterimol/B4: 6.98324  Sterimol/L: 13.8789 
 
 Surface and Volume Properties
  Accessible surface: 509.456  Positive charged surface: 371.312  Negative charged surface: 138.144  Volume: 255.25
  Hydrophobic surface: 410.001  Hydrophilic surface: 99.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.