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PUBCHEM-ZINC06535008

 MMsINC code: MMs03786284
Type: Neutral
Formula: C8H10FN3
SMILES:   Fc1cc(ccc1)CN=C(N)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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.92655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.187 g/mol  logS: -1.97396  SlogP: 0.8655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138882  Sterimol/B1: 2.90192  Sterimol/B2: 3.11279  Sterimol/B3: 3.37576
  Sterimol/B4: 5.09629  Sterimol/L: 11.1358 
 
 Surface and Volume Properties
  Accessible surface: 361.8  Positive charged surface: 229.251  Negative charged surface: 132.549  Volume: 158.625
  Hydrophobic surface: 213.862  Hydrophilic surface: 147.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules


MMs03786285
PUBCHEM-ZINC06535008