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PUBCHEM-ZINC06118002

 MMsINC code: MMs03547042
Type: Ionized
Formula: C17H9Cl2N2O3-
SMILES:   Clc1c(N=Nc2c3c(cc(C(=O)[O-])c2O)cccc3)cccc1Cl
InChI:   InChI=1/C17H10Cl2N2O3/c18-12-6-3-7-13(14(12)19)20-21-15-10-5-2-1-4-9(10)8-11(16(15)22)17(23)24/h1-8,22H,(H,23,24)/p-1/b21-20+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.2977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.176 g/mol  logS: -6.49204  SlogP: 4.6311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539263  Sterimol/B1: 2.62095  Sterimol/B2: 3.65694  Sterimol/B3: 3.94754
  Sterimol/B4: 8.93132  Sterimol/L: 14.6116 
 
 Surface and Volume Properties
  Accessible surface: 548.203  Positive charged surface: 199.485  Negative charged surface: 338.446  Volume: 297.875
  Hydrophobic surface: 441.188  Hydrophilic surface: 107.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs03547041
PUBCHEM-ZINC06118002