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AURORAFEINCHEMIE-ZINC04072645

 MMsINC code: MMs00466094
Type: Tautomer
Formula: C7H9ClN2
SMILES:   Clc1nccc(c1)CNC
InChI:   InChI=1/C7H9ClN2/c1-9-5-6-2-3-10-7(8)4-6/h2-4,9H,5H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.2158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.616 g/mol  logS: -0.91279  SlogP: 1.7208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0714095  Sterimol/B1: 2.41848  Sterimol/B2: 3.06353  Sterimol/B3: 3.72937
  Sterimol/B4: 4.54444  Sterimol/L: 10.7538 
 
 Surface and Volume Properties
  Accessible surface: 348.435  Positive charged surface: 224.779  Negative charged surface: 123.657  Volume: 149.125
  Hydrophobic surface: 295.658  Hydrophilic surface: 52.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00466093
AURORAFEINCHEMIE-ZINC04072645