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NCID-ZINC05215330

 MMsINC code: MMs02449517
Type: Neutral
Formula: C13H15ClN2O4
SMILES:   Clc1nc2n(ccc2c(c1)C)C1OCC(O)C(O)C1O
InChI:   InChI=1/C13H15ClN2O4/c1-6-4-9(14)15-12-7(6)2-3-16(12)13-11(19)10(18)8(17)5-20-13/h2-4,8,10-11,13,17-19H,5H2,1H3/t8-,10-,11-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=84.1731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.726 g/mol  logS: -3.10433  SlogP: 0.70512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691982  Sterimol/B1: 3.20482  Sterimol/B2: 3.47153  Sterimol/B3: 3.52729
  Sterimol/B4: 6.62942  Sterimol/L: 14.3894 
 
 Surface and Volume Properties
  Accessible surface: 496.685  Positive charged surface: 302.512  Negative charged surface: 188.635  Volume: 257.125
  Hydrophobic surface: 343.979  Hydrophilic surface: 152.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.