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NCID-ZINC05208080

 MMsINC code: MMs02448796
Type: Neutral
Formula: C11H12ClN3O4
SMILES:   Clc1c2c(ncc1)n(nc2)C1OC(CO)C(O)C1O
InChI:   InChI=1/C11H12ClN3O4/c12-6-1-2-13-10-5(6)3-14-15(10)11-9(18)8(17)7(4-16)19-11/h1-3,7-9,11,16-18H,4H2/t7-,8+,9-,11+/m0/s1

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Potential Energy
Epot(MMFF94)=102.564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.687 g/mol  logS: -1.83941  SlogP: -0.2083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110305  Sterimol/B1: 2.77743  Sterimol/B2: 3.7838  Sterimol/B3: 4.06315
  Sterimol/B4: 4.26247  Sterimol/L: 13.0542 
 
 Surface and Volume Properties
  Accessible surface: 463.476  Positive charged surface: 307.611  Negative charged surface: 150.56  Volume: 234.5
  Hydrophobic surface: 302.096  Hydrophilic surface: 161.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs02448797
NCID-ZINC05208080