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SIAL-ZINC04528634

 MMsINC code: MMs03916963
Type: Neutral
Formula: C6H7ClN-
SMILES:   Cl[C-]1N(C=CC=C1)C
InChI:   InChI=1/C6H7ClN/c1-8-5-3-2-4-6(8)7/h2-5H,1H3/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.0591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.582 g/mol  logS: -1.21844  SlogP: 1.72999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22646  Sterimol/B1: 2.28425  Sterimol/B2: 3.22045  Sterimol/B3: 3.55396
  Sterimol/B4: 4.56586  Sterimol/L: 7.95497 
 
 Surface and Volume Properties
  Accessible surface: 288.606  Positive charged surface: 147.984  Negative charged surface: 140.622  Volume: 123.25
  Hydrophobic surface: 196.36  Hydrophilic surface: 92.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 1  Basic groups: 0
  Chiral centers: 1
 
 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.