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ACROSORGANICS-ZINC00388158

 MMsINC code: MMs00006875
Type: Neutral
Formula: C6H7ClN2
SMILES:   Clc1ccc(N)cc1N
InChI:   InChI=1/C6H7ClN2/c7-5-2-1-4(8)3-6(5)9/h1-3H,8-9H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.7933 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: 2.23151e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09845  Sterimol/B3: 3.16754
  Sterimol/B4: 4.72534  Sterimol/L: 9.45749 
 
 Surface and Volume Properties
  Accessible surface: 302.961  Positive charged surface: 166.834  Negative charged surface: 136.127  Volume: 129.75
  Hydrophobic surface: 187.739  Hydrophilic surface: 115.222
 
 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.