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MAYBRIDGE-ZINC00093146

 MMsINC code: MMs02130614
Type: Neutral
Formula: C10H6Cl2N4
SMILES:   Clc1cc(Cl)ccc1-n1ncc(C#N)c1N
InChI:   InChI=1/C10H6Cl2N4/c11-7-1-2-9(8(12)3-7)16-10(14)6(4-13)5-15-16/h1-3,5H,14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.092 g/mol  logS: -3.39044  SlogP: 2.63298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546409  Sterimol/B1: 2.1979  Sterimol/B2: 2.45883  Sterimol/B3: 3.53921
  Sterimol/B4: 5.91111  Sterimol/L: 14.3196 
 
 Surface and Volume Properties
  Accessible surface: 427.556  Positive charged surface: 178.198  Negative charged surface: 249.358  Volume: 208.375
  Hydrophobic surface: 293.371  Hydrophilic surface: 134.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.