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PUBCHEM-ZINC06069523

 MMsINC code: MMs03522428
Type: Neutral
Formula: C13H17N3O5
SMILES:   O1C(CO)C(O)CC1N1C=C(C)C(=O)N(CCC#N)C1=O
InChI:   InChI=1/C13H17N3O5/c1-8-6-16(11-5-9(18)10(7-17)21-11)13(20)15(12(8)19)4-2-3-14/h6,9-11,17-18H,2,4-5,7H2,1H3/t9-,10+,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.5327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.295 g/mol  logS: -0.44621  SlogP: -0.463716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144079  Sterimol/B1: 1.969  Sterimol/B2: 4.02396  Sterimol/B3: 4.56149
  Sterimol/B4: 7.61583  Sterimol/L: 15.2256 
 
 Surface and Volume Properties
  Accessible surface: 522.88  Positive charged surface: 348.839  Negative charged surface: 174.041  Volume: 263
  Hydrophobic surface: 273.026  Hydrophilic surface: 249.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.