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ASINEX-ZINC04385934

 MMsINC code: MMs00330615
Type: Neutral
Formula: C10H8Cl2N2
SMILES:   Clc1cc(ccc1Cl)Cn1ccnc1
InChI:   InChI=1/C10H8Cl2N2/c11-9-2-1-8(5-10(9)12)6-14-4-3-13-7-14/h1-5,7H,6H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.9745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.094 g/mol  logS: -3.11959  SlogP: 3.5046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148214  Sterimol/B1: 2.45616  Sterimol/B2: 3.33387  Sterimol/B3: 3.5625
  Sterimol/B4: 6.09449  Sterimol/L: 12.1283 
 
 Surface and Volume Properties
  Accessible surface: 402.973  Positive charged surface: 202.582  Negative charged surface: 200.391  Volume: 197.25
  Hydrophobic surface: 357.101  Hydrophilic surface: 45.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs00330616
ASINEX-ZINC04385934