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PUBCHEM-ZINC05012475

 MMsINC code: MMs03189371
Type: Ionized
Formula: C11H10Cl2N3O4-
SMILES:   Clc1nc(Cl)cc2n(cnc12)C1OC(CO)C(O)C1[O-]
InChI:   InChI=1/C11H10Cl2N3O4/c12-6-1-4-7(10(13)15-6)14-3-16(4)11-9(19)8(18)5(2-17)20-11/h1,3,5,8-9,11,17-18H,2H2/q-1/t5-,8+,9+,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.124 g/mol  logS: -2.16766  SlogP: 0.8833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122202  Sterimol/B1: 2.91438  Sterimol/B2: 3.10454  Sterimol/B3: 4.3579
  Sterimol/B4: 5.91619  Sterimol/L: 13.2976 
 
 Surface and Volume Properties
  Accessible surface: 467.907  Positive charged surface: 209.073  Negative charged surface: 258.834  Volume: 245.5
  Hydrophobic surface: 309.424  Hydrophilic surface: 158.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs03189370
PUBCHEM-ZINC05012475