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ASINEX-ZINC00070588

 MMsINC code: MMs00068949
Type: Neutral
Formula: C14H9Cl3N4
SMILES:   Clc1ccccc1-c1nn(nn1)Cc1ccc(Cl)cc1Cl
InChI:   InChI=1/C14H9Cl3N4/c15-10-6-5-9(13(17)7-10)8-21-19-14(18-20-21)11-3-1-2-4-12(11)16/h1-7H,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.613 g/mol  logS: -5.8859  SlogP: 4.615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0953314  Sterimol/B1: 2.70675  Sterimol/B2: 3.80726  Sterimol/B3: 4.63437
  Sterimol/B4: 6.33842  Sterimol/L: 15.3335 
 
 Surface and Volume Properties
  Accessible surface: 531.588  Positive charged surface: 202.139  Negative charged surface: 329.449  Volume: 275.75
  Hydrophobic surface: 479.741  Hydrophilic surface: 51.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.