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NCID-ZINC05049032

 MMsINC code: MMs02432980
Type: Neutral
Formula: C11H11Cl2N3O4
SMILES:   Clc1cc2n(nnc2cc1Cl)C1OC(CO)C(O)C1O
InChI:   InChI=1/C11H11Cl2N3O4/c12-4-1-6-7(2-5(4)13)16(15-14-6)11-10(19)9(18)8(3-17)20-11/h1-2,8-11,17-19H,3H2/t8-,9+,10-,11-/m0/s1

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Potential Energy
Epot(MMFF94)=88.4103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.132 g/mol  logS: -2.08384  SlogP: 0.4451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106965  Sterimol/B1: 2.58249  Sterimol/B2: 2.80118  Sterimol/B3: 4.62316
  Sterimol/B4: 5.55168  Sterimol/L: 14.8871 
 
 Surface and Volume Properties
  Accessible surface: 493.953  Positive charged surface: 229.332  Negative charged surface: 264.62  Volume: 248
  Hydrophobic surface: 292.155  Hydrophilic surface: 201.798
 
 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


MMs02432981
NCID-ZINC05049032