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ALFAAESAR-ZINC00167054

 MMsINC code: MMs00020625
Type: Neutral
Formula: C7H7Cl2N
SMILES:   Clc1cc(NC)ccc1Cl
InChI:   InChI=1/C7H7Cl2N/c1-10-5-2-3-6(8)7(9)4-5/h2-4,10H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.6895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.046 g/mol  logS: -2.64992  SlogP: 3.0351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196243  Sterimol/B1: 2.37513  Sterimol/B2: 2.37526  Sterimol/B3: 4.24979
  Sterimol/B4: 4.64326  Sterimol/L: 11.2684 
 
 Surface and Volume Properties
  Accessible surface: 346.282  Positive charged surface: 170.654  Negative charged surface: 175.627  Volume: 153.125
  Hydrophobic surface: 322.227  Hydrophilic surface: 24.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.