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PUBCHEM-ZINC05967042

 MMsINC code: MMs03466848
Type: Neutral
Formula: C9H10ClN
SMILES:   Clc1ccc(cc1)C1N(C1)C
InChI:   InChI=1/C9H10ClN/c1-11-6-9(11)7-2-4-8(10)5-3-7/h2-5,9H,6H2,1H3/t9-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.4927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.639 g/mol  logS: -2.13946  SlogP: 2.422  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0840735  Sterimol/B1: 2.55665  Sterimol/B2: 3.30327  Sterimol/B3: 4.03947
  Sterimol/B4: 4.2702  Sterimol/L: 12.25 
 
 Surface and Volume Properties
  Accessible surface: 366.809  Positive charged surface: 204.17  Negative charged surface: 162.639  Volume: 166
  Hydrophobic surface: 362.63  Hydrophilic surface: 4.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  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


MMs03466849
PUBCHEM-ZINC05967042