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NCID-ZINC05758306

 MMsINC code: MMs02494609
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)=117.561 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: 0.225352  Sterimol/B1: 1.9749  Sterimol/B2: 3.77157  Sterimol/B3: 5.17021
  Sterimol/B4: 8.40995  Sterimol/L: 11.9459 
 
 Surface and Volume Properties
  Accessible surface: 523.594  Positive charged surface: 366.712  Negative charged surface: 156.882  Volume: 289.25
  Hydrophobic surface: 274.701  Hydrophilic surface: 248.893
 
 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.