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ENAMINE-ZINC03888550

 MMsINC code: MMs01529615
Type: Ionized
Formula: C11H13FN3+
SMILES:   Fc1ccc(cc1)C(N)c1[nH+]ccn1C
InChI:   InChI=1/C11H12FN3/c1-15-7-6-14-11(15)10(13)8-2-4-9(12)5-3-8/h2-7,10H,13H2,1H3/p+1/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.2557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.244 g/mol  logS: -1.41834  SlogP: 1.4811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264693  Sterimol/B1: 2.36462  Sterimol/B2: 3.04617  Sterimol/B3: 4.84937
  Sterimol/B4: 6.45079  Sterimol/L: 11.7777 
 
 Surface and Volume Properties
  Accessible surface: 408.477  Positive charged surface: 303.485  Negative charged surface: 104.991  Volume: 203.25
  Hydrophobic surface: 263.306  Hydrophilic surface: 145.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs01529613
ENAMINE-ZINC03888550