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MAYBRIDGE-ZINC01048958

 MMsINC code: MMs02157753
Type: Neutral
Formula: C9H6Cl2N2
SMILES:   Clc1cc(ccc1Cl)-c1[nH]ncc1
InChI:   InChI=1/C9H6Cl2N2/c10-7-2-1-6(5-8(7)11)9-3-4-12-13-9/h1-5H,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.3965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.067 g/mol  logS: -3.68468  SlogP: 3.3835  Reactive groups: 0
 
 Topological Properties
  Globularity: 9.13981e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.10036  Sterimol/B3: 2.44326
  Sterimol/B4: 6.04144  Sterimol/L: 12.5697 
 
 Surface and Volume Properties
  Accessible surface: 371.381  Positive charged surface: 148.862  Negative charged surface: 222.519  Volume: 179
  Hydrophobic surface: 312.891  Hydrophilic surface: 58.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.