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PUBCHEM-ZINC06535008

 MMsINC code: MMs03786285
Type: Ionized
Formula: C8H11FN3+
SMILES:   Fc1cc(ccc1)CNC(=[NH2+])N
InChI:   InChI=1/C8H10FN3/c9-7-3-1-2-6(4-7)5-12-8(10)11/h1-4H,5H2,(H4,10,11,12)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-54.115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.195 g/mol  logS: -1.94957  SlogP: -0.7445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12791  Sterimol/B1: 2.64175  Sterimol/B2: 2.96906  Sterimol/B3: 3.71938
  Sterimol/B4: 4.96352  Sterimol/L: 11.8494 
 
 Surface and Volume Properties
  Accessible surface: 372.662  Positive charged surface: 247.788  Negative charged surface: 124.874  Volume: 162.375
  Hydrophobic surface: 220.679  Hydrophilic surface: 151.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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:


MMs03786284
PUBCHEM-ZINC06535008