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AURORAFEINCHEMIE-ZINC04072645

 MMsINC code: MMs00466093
Type: Neutral
Formula: C7H10ClN2+
SMILES:   Clc1nccc(c1)C[NH2+]C
InChI:   InChI=1/C7H9ClN2/c1-9-5-6-2-3-10-7(8)4-6/h2-4,9H,5H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.624 g/mol  logS: -0.8884  SlogP: 0.6946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817084  Sterimol/B1: 2.44783  Sterimol/B2: 3.03425  Sterimol/B3: 3.78247
  Sterimol/B4: 4.41178  Sterimol/L: 10.8425 
 
 Surface and Volume Properties
  Accessible surface: 358.524  Positive charged surface: 238.424  Negative charged surface: 120.1  Volume: 151.5
  Hydrophobic surface: 271.94  Hydrophilic surface: 86.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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


MMs00466094
AURORAFEINCHEMIE-ZINC04072645