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ENAMINE-ZINC03425318

 MMsINC code: MMs01434054
Type: Tautomer
Formula: C8H10FN3
SMILES:   Fc1ccc(cc1)CNC(N)=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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-20.5566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.187 g/mol  logS: -1.97396  SlogP: 1.07517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123244  Sterimol/B1: 2.42129  Sterimol/B2: 2.63083  Sterimol/B3: 3.98203
  Sterimol/B4: 4.81835  Sterimol/L: 12.0566 
 
 Surface and Volume Properties
  Accessible surface: 363.14  Positive charged surface: 217.921  Negative charged surface: 145.219  Volume: 157.375
  Hydrophobic surface: 217.39  Hydrophilic surface: 145.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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:


MMs01434053
ENAMINE-ZINC03425318