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NCID-ZINC05496483

 MMsINC code: MMs02467865
Type: Neutral
Formula: C14H21N3O6
SMILES:   O1C(CO)C(O)C(O)C1N1C=CC(=NC1=O)NCC1OCCC1
InChI:   InChI=1/C14H21N3O6/c18-7-9-11(19)12(20)13(23-9)17-4-3-10(16-14(17)21)15-6-8-2-1-5-22-8/h3-4,8-9,11-13,18-20H,1-2,5-7H2,(H,15,16,21)/t8-,9-,11+,12+,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.337 g/mol  logS: -0.66144  SlogP: -1.4582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344311  Sterimol/B1: 2.85395  Sterimol/B2: 3.18877  Sterimol/B3: 3.69502
  Sterimol/B4: 5.37026  Sterimol/L: 17.8066 
 
 Surface and Volume Properties
  Accessible surface: 563.263  Positive charged surface: 431.562  Negative charged surface: 131.701  Volume: 291.875
  Hydrophobic surface: 358.577  Hydrophilic surface: 204.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.