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NCID-ZINC05183188

 MMsINC code: MMs02446857
Type: Ionized
Formula: C13H14ClN2O4-
SMILES:   Clc1nc2n(ccc2c(c1)C)C1OC(CO)C(O)C1[O-]
InChI:   InChI=1/C13H14ClN2O4/c1-6-4-9(14)15-12-7(6)2-3-16(12)13-11(19)10(18)8(5-17)20-13/h2-4,8,10-11,13,17-18H,5H2,1H3/q-1/t8-,10+,11+,13+/m0/s1

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Potential Energy
Epot(MMFF94)=61.5994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.718 g/mol  logS: -3.17585  SlogP: 1.14332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960205  Sterimol/B1: 3.14878  Sterimol/B2: 3.87991  Sterimol/B3: 3.96425
  Sterimol/B4: 6.71775  Sterimol/L: 13.8981 
 
 Surface and Volume Properties
  Accessible surface: 493.9  Positive charged surface: 253.925  Negative charged surface: 233.731  Volume: 254.375
  Hydrophobic surface: 351.672  Hydrophilic surface: 142.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 1  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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Parent related molecule:


MMs02446856
NCID-ZINC05183188