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NCID-ZINC01606800

 MMsINC code: MMs02258663
Type: Neutral
Formula: C14H21N3O5
SMILES:   Oc1c(\C=N\NC(=O)C(O)C(CO)(C)C)c(cnc1C)CO
InChI:   InChI=1/C14H21N3O5/c1-8-11(20)10(9(6-18)4-15-8)5-16-17-13(22)12(21)14(2,3)7-19/h4-5,12,18-21H,6-7H2,1-3H3,(H,17,22)/b16-5+/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=108.442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.338 g/mol  logS: -0.4348  SlogP: -0.31618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459756  Sterimol/B1: 2.01207  Sterimol/B2: 3.58881  Sterimol/B3: 3.64512
  Sterimol/B4: 8.58596  Sterimol/L: 15.8508 
 
 Surface and Volume Properties
  Accessible surface: 550.979  Positive charged surface: 407.059  Negative charged surface: 143.92  Volume: 290.375
  Hydrophobic surface: 300.803  Hydrophilic surface: 250.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.