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PUBCHEM-ZINC05459845

 MMsINC code: MMs03276218
Type: Neutral
Formula: C15H20N4O5
SMILES:   O1C(COC(=O)C(C)(C)C)C(O)CC1n1c2NC=NC(=O)c2nc1
InChI:   InChI=1/C15H20N4O5/c1-15(2,3)14(22)23-5-9-8(20)4-10(24-9)19-7-18-11-12(19)16-6-17-13(11)21/h6-10,20H,4-5H2,1-3H3,(H,16,17,21)/t8-,9-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.9708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.348 g/mol  logS: -2.24242  SlogP: 0.8103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728046  Sterimol/B1: 3.54237  Sterimol/B2: 3.64946  Sterimol/B3: 4.77509
  Sterimol/B4: 5.19159  Sterimol/L: 16.7269 
 
 Surface and Volume Properties
  Accessible surface: 572.146  Positive charged surface: 395.444  Negative charged surface: 176.703  Volume: 302
  Hydrophobic surface: 300.027  Hydrophilic surface: 272.119
 
 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.