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ENAMINE-ZINC03425318

 MMsINC code: MMs01434053
Type: Neutral
Formula: C8H11FN3+
SMILES:   Fc1ccc(cc1)CNC(=[NH2+])N
InChI:   InChI=1/C8H10FN3/c9-7-3-1-6(2-4-7)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)=-52.7732 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: 0.13124  Sterimol/B1: 2.43971  Sterimol/B2: 2.75973  Sterimol/B3: 3.96698
  Sterimol/B4: 4.86264  Sterimol/L: 12.0902 
 
 Surface and Volume Properties
  Accessible surface: 371.722  Positive charged surface: 250.696  Negative charged surface: 121.026  Volume: 161.25
  Hydrophobic surface: 219.16  Hydrophilic surface: 152.562
 
 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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Ions/Tautomers related molecules


MMs01434054
ENAMINE-ZINC03425318