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ENAMINE-ZINC03888531

 MMsINC code: MMs01529591
Type: Tautomer
Formula: C11H14ClN3+2
SMILES:   Clc1ccc(cc1)C([NH3+])c1[nH+]ccn1C
InChI:   InChI=1/C11H12ClN3/c1-15-7-6-14-11(15)10(13)8-2-4-9(12)5-3-8/h2-7,10H,13H2,1H3/p+2/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.707 g/mol  logS: -1.83326  SlogP: 1.2786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.289742  Sterimol/B1: 2.34252  Sterimol/B2: 2.73424  Sterimol/B3: 5.15068
  Sterimol/B4: 6.41446  Sterimol/L: 12.5855 
 
 Surface and Volume Properties
  Accessible surface: 432.735  Positive charged surface: 313.392  Negative charged surface: 119.342  Volume: 219.125
  Hydrophobic surface: 280.024  Hydrophilic surface: 152.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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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Parent related molecule:


MMs01529590
ENAMINE-ZINC03888531