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PUBCHEM-ZINC01848685

 MMsINC code: MMs02824926
Type: Neutral
Formula: C14H17Cl2N3O
SMILES:   Clc1cc(Cl)ccc1C(O)(CCCC)Cn1ncnc1
InChI:   InChI=1/C14H17Cl2N3O/c1-2-3-6-14(20,8-19-10-17-9-18-19)12-5-4-11(15)7-13(12)16/h4-5,7,9-10,20H,2-3,6,8H2,1H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=79.2491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.216 g/mol  logS: -4.47075  SlogP: 4.2408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172251  Sterimol/B1: 3.73086  Sterimol/B2: 4.35585  Sterimol/B3: 5.17704
  Sterimol/B4: 5.36031  Sterimol/L: 14.3521 
 
 Surface and Volume Properties
  Accessible surface: 514.037  Positive charged surface: 297.175  Negative charged surface: 216.862  Volume: 283.5
  Hydrophobic surface: 402.748  Hydrophilic surface: 111.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.