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KEYORGANICS-ZINC01389987

 MMsINC code: MMs02098957
Type: Neutral
Formula: C17H13Cl2N3O
SMILES:   Clc1cc(Cl)ccc1COc1cc(ccc1)-c1nc(ncc1)N
InChI:   InChI=1/C17H13Cl2N3O/c18-13-5-4-12(15(19)9-13)10-23-14-3-1-2-11(8-14)16-6-7-21-17(20)22-16/h1-9H,10H2,(H2,20,21,22)

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Potential Energy
Epot(MMFF94)=38.2903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.217 g/mol  logS: -6.2924  SlogP: 4.878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00281751  Sterimol/B1: 2.34722  Sterimol/B2: 2.40139  Sterimol/B3: 2.56459
  Sterimol/B4: 8.16199  Sterimol/L: 17.7336 
 
 Surface and Volume Properties
  Accessible surface: 578.587  Positive charged surface: 281.262  Negative charged surface: 291.789  Volume: 304.125
  Hydrophobic surface: 465.132  Hydrophilic surface: 113.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.