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PUBCHEM-ZINC03854062

 MMsINC code: MMs03077891
Type: Neutral
Formula: C18H16ClN3O3
SMILES:   Clc1cc(NC(=O)C2=Cc3c(OC2=N)c(ncc3CO)C)ccc1C
InChI:   InChI=1/C18H16ClN3O3/c1-9-3-4-12(5-15(9)19)22-18(24)14-6-13-11(8-23)7-21-10(2)16(13)25-17(14)20/h3-7,20,23H,8H2,1-2H3,(H,22,24)/b20-17-

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Potential Energy
Epot(MMFF94)=88.8579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.797 g/mol  logS: -4.69881  SlogP: 3.50231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0151039  Sterimol/B1: 1.63944  Sterimol/B2: 2.03975  Sterimol/B3: 3.68954
  Sterimol/B4: 9.02907  Sterimol/L: 16.8561 
 
 Surface and Volume Properties
  Accessible surface: 593.388  Positive charged surface: 360.886  Negative charged surface: 232.502  Volume: 319.25
  Hydrophobic surface: 433.556  Hydrophilic surface: 159.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.