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CHEMBLOCK-ZINC04416083

 MMsINC code: MMs00551020
Type: Neutral
Formula: C18H13Cl2N3O3
SMILES:   Clc1ccc(N\C=C/2\C(=NN(C\2=O)c2cc(Cl)ccc2)C)cc1C(O)=O
InChI:   InChI=1/C18H13Cl2N3O3/c1-10-15(9-21-12-5-6-16(20)14(8-12)18(25)26)17(24)23(22-10)13-4-2-3-11(19)7-13/h2-9,21H,1H3,(H,25,26)/b15-9-

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Potential Energy
Epot(MMFF94)=111.022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.226 g/mol  logS: -5.48616  SlogP: 4.4101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00223851  Sterimol/B1: 2.09108  Sterimol/B2: 2.37367  Sterimol/B3: 2.37642
  Sterimol/B4: 10.1066  Sterimol/L: 18.1693 
 
 Surface and Volume Properties
  Accessible surface: 619.189  Positive charged surface: 277.476  Negative charged surface: 341.713  Volume: 330.75
  Hydrophobic surface: 475.681  Hydrophilic surface: 143.508
 
 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


MMs00551021
CHEMBLOCK-ZINC04416083