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ACROSORGANICS-ZINC00157621

 MMsINC code: MMs00005756
Type: Neutral
Formula: C7H8ClN
SMILES:   Clc1cccc(N)c1C
InChI:   InChI=1/C7H8ClN/c1-5-6(8)3-2-4-7(5)9/h2-4H,9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.601 g/mol  logS: -2.00052  SlogP: 2.23062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286237  Sterimol/B1: 2.10266  Sterimol/B2: 2.51219  Sterimol/B3: 4.25161
  Sterimol/B4: 4.99391  Sterimol/L: 8.70782 
 
 Surface and Volume Properties
  Accessible surface: 307.556  Positive charged surface: 157.099  Negative charged surface: 150.457  Volume: 134.75
  Hydrophobic surface: 256.176  Hydrophilic surface: 51.38
 
 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.