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PUBCHEM-ZINC05423861

 MMsINC code: MMs03265481
Type: Neutral
Formula: C15H17N3O5
SMILES:   OC1c2n(c3c(C(=O)C(=N)C(C)C3=O)c2CO)CC1NC(=O)C
InChI:   InChI=1/C15H17N3O5/c1-5-10(16)15(23)9-7(4-19)11-14(22)8(17-6(2)20)3-18(11)12(9)13(5)21/h5,8,14,16,19,22H,3-4H2,1-2H3,(H,17,20)/b16-10-/t5-,8-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.317 g/mol  logS: -1.27322  SlogP: 0.19527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177585  Sterimol/B1: 2.41473  Sterimol/B2: 2.78469  Sterimol/B3: 5.19737
  Sterimol/B4: 7.7053  Sterimol/L: 14.2779 
 
 Surface and Volume Properties
  Accessible surface: 535.097  Positive charged surface: 334.196  Negative charged surface: 200.901  Volume: 280.625
  Hydrophobic surface: 238.962  Hydrophilic surface: 296.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.