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CHEMBRIDGE-ZINC05008911

 MMsINC code: MMs00825674
Type: Neutral
Formula: C18H14ClN3O3
SMILES:   Clc1ccc(N\C=C\2/C(=NN(C/2=O)c2ccccc2)C)cc1C(O)=O
InChI:   InChI=1/C18H14ClN3O3/c1-11-15(17(23)22(21-11)13-5-3-2-4-6-13)10-20-12-7-8-16(19)14(9-12)18(24)25/h2-10,20H,1H3,(H,24,25)/b15-10+

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Potential Energy
Epot(MMFF94)=121.214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.781 g/mol  logS: -4.75187  SlogP: 3.7567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00191649  Sterimol/B1: 2.3732  Sterimol/B2: 2.3769  Sterimol/B3: 2.42766
  Sterimol/B4: 7.44517  Sterimol/L: 18.9782 
 
 Surface and Volume Properties
  Accessible surface: 582.36  Positive charged surface: 288.478  Negative charged surface: 293.882  Volume: 314.25
  Hydrophobic surface: 441.257  Hydrophilic surface: 141.103
 
 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


MMs00825675
CHEMBRIDGE-ZINC05008911