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PUBCHEM-ZINC05012479

 MMsINC code: MMs03189376
Type: Neutral
Formula: C11H11Cl2N3O4
SMILES:   Clc1nc(Cl)cc2n(cnc12)C1OC(CO)C(O)C1O
InChI:   InChI=1/C11H11Cl2N3O4/c12-6-1-4-7(10(13)15-6)14-3-16(4)11-9(19)8(18)5(2-17)20-11/h1,3,5,8-9,11,17-19H,2H2/t5-,8+,9-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.132 g/mol  logS: -2.09614  SlogP: 0.4451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0871736  Sterimol/B1: 2.73133  Sterimol/B2: 3.21125  Sterimol/B3: 3.90813
  Sterimol/B4: 5.72542  Sterimol/L: 13.4829 
 
 Surface and Volume Properties
  Accessible surface: 481.583  Positive charged surface: 246.248  Negative charged surface: 235.335  Volume: 245.5
  Hydrophobic surface: 286.045  Hydrophilic surface: 195.538
 
 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


MMs03189377
PUBCHEM-ZINC05012479