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PUBCHEM-ZINC04533800

 MMsINC code: MMs03130799
Type: Neutral
Formula: C11H15N3O5
SMILES:   O1C(CO)C(OC(=O)C)CC1N1C=CC(=NC1=O)N
InChI:   InChI=1/C11H15N3O5/c1-6(16)18-7-4-10(19-8(7)5-15)14-3-2-9(12)13-11(14)17/h2-3,7-8,10,15H,4-5H2,1H3,(H2,12,13,17)/t7-,8+,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.257 g/mol  logS: -1.09479  SlogP: -0.6681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093309  Sterimol/B1: 2.19812  Sterimol/B2: 3.39722  Sterimol/B3: 3.76221
  Sterimol/B4: 7.96666  Sterimol/L: 14.7218 
 
 Surface and Volume Properties
  Accessible surface: 486.283  Positive charged surface: 316.808  Negative charged surface: 169.474  Volume: 237.75
  Hydrophobic surface: 261  Hydrophilic surface: 225.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.