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ALFAAESAR-ZINC00398782

 MMsINC code: MMs00020961
Type: Neutral
Formula: C6H7ClN2
SMILES:   Clc1cc(N)cc(N)c1
InChI:   InChI=1/C6H7ClN2/c7-4-1-5(8)3-6(9)2-4/h1-3H,8-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.0439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.589 g/mol  logS: -1.56093  SlogP: 1.5044  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.99452e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09826  Sterimol/B3: 2.5649
  Sterimol/B4: 6.55455  Sterimol/L: 9.11574 
 
 Surface and Volume Properties
  Accessible surface: 308.601  Positive charged surface: 166.34  Negative charged surface: 142.261  Volume: 128.125
  Hydrophobic surface: 186.129  Hydrophilic surface: 122.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.