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PUBCHEM-ZINC00408373

 MMsINC code: MMs02677789
Type: Neutral
Formula: C9H8Cl2N2O
SMILES:   Clc1cc2nc([nH]c2cc1Cl)C(O)C
InChI:   InChI=1/C9H8Cl2N2O/c1-4(14)9-12-7-2-5(10)6(11)3-8(7)13-9/h2-4,14H,1H3,(H,12,13)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=23.7118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.082 g/mol  logS: -3.20321  SlogP: 3.0185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357274  Sterimol/B1: 2.49069  Sterimol/B2: 3.12549  Sterimol/B3: 3.51303
  Sterimol/B4: 4.74956  Sterimol/L: 12.7465 
 
 Surface and Volume Properties
  Accessible surface: 403.846  Positive charged surface: 191.538  Negative charged surface: 212.308  Volume: 189.625
  Hydrophobic surface: 298.285  Hydrophilic surface: 105.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.