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IBS-ZINC04899113

 MMsINC code: MMs01906340
Type: Neutral
Formula: C18H18Cl2N2O
SMILES:   Clc1ccc(cc1)C1NC(C\C(=N\O)\C1C)c1ccc(Cl)cc1
InChI:   InChI=1/C18H18Cl2N2O/c1-11-16(22-23)10-17(12-2-6-14(19)7-3-12)21-18(11)13-4-8-15(20)9-5-13/h2-9,11,17-18,21,23H,10H2,1H3/b22-16-/t11-,17+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.261 g/mol  logS: -4.62288  SlogP: 5.4264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200313  Sterimol/B1: 2.42833  Sterimol/B2: 3.79051  Sterimol/B3: 4.37792
  Sterimol/B4: 8.29969  Sterimol/L: 14.4477 
 
 Surface and Volume Properties
  Accessible surface: 555.84  Positive charged surface: 270.346  Negative charged surface: 285.494  Volume: 313.5
  Hydrophobic surface: 465.313  Hydrophilic surface: 90.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01906341
IBS-ZINC04899113