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MAYBRIDGE-ZINC00143018

 MMsINC code: MMs02139987
Type: Tautomer
Formula: C10H7Cl2N7
SMILES:   Clc1cc(Cl)ccc1-n1ncc(-c2[nH]nnn2)c1N
InChI:   InChI=1/C10H7Cl2N7/c11-5-1-2-8(7(12)3-5)19-9(13)6(4-14-19)10-15-17-18-16-10/h1-4H,13H2,(H,15,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.5669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.121 g/mol  logS: -3.67575  SlogP: 1.9414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368263  Sterimol/B1: 2.17875  Sterimol/B2: 2.39829  Sterimol/B3: 3.76393
  Sterimol/B4: 5.86978  Sterimol/L: 15.5068 
 
 Surface and Volume Properties
  Accessible surface: 462.364  Positive charged surface: 173.814  Negative charged surface: 254.851  Volume: 232.375
  Hydrophobic surface: 334.611  Hydrophilic surface: 127.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs02139986
MAYBRIDGE-ZINC00143018