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PUBCHEM-ZINC03775014

 MMsINC code: MMs03075634
Type: Neutral
Formula: C11H17N3O5
SMILES:   O1C(CO)C(O)CC1N1C=C(COC)C(=NC1=O)N
InChI:   InChI=1/C11H17N3O5/c1-18-5-6-3-14(11(17)13-10(6)12)9-2-7(16)8(4-15)19-9/h3,7-9,15-16H,2,4-5H2,1H3,(H2,12,13,17)/t7-,8+,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.5029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.273 g/mol  logS: -0.62895  SlogP: -1.2223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10775  Sterimol/B1: 2.56296  Sterimol/B2: 3.85074  Sterimol/B3: 4.50514
  Sterimol/B4: 7.04592  Sterimol/L: 13.9759 
 
 Surface and Volume Properties
  Accessible surface: 488.392  Positive charged surface: 377.457  Negative charged surface: 110.935  Volume: 242.125
  Hydrophobic surface: 260.484  Hydrophilic surface: 227.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.