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NCID-ZINC03872390

 MMsINC code: MMs02381473
Type: Neutral
Formula: C12H12Cl2N2O4
SMILES:   Clc1cc2n(cnc2cc1Cl)C1OC(CO)C(O)C1O
InChI:   InChI=1/C12H12Cl2N2O4/c13-5-1-7-8(2-6(5)14)16(4-15-7)12-11(19)10(18)9(3-17)20-12/h1-2,4,9-12,17-19H,3H2/t9-,10+,11-,12+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.5726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.144 g/mol  logS: -2.73176  SlogP: 1.0501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0752292  Sterimol/B1: 2.59052  Sterimol/B2: 2.75869  Sterimol/B3: 3.892
  Sterimol/B4: 5.56079  Sterimol/L: 14.6479 
 
 Surface and Volume Properties
  Accessible surface: 481.558  Positive charged surface: 258.449  Negative charged surface: 223.109  Volume: 254.25
  Hydrophobic surface: 313.603  Hydrophilic surface: 167.955
 
 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.