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ACDBLOCKS-ZINC04234693

 MMsINC code: MMs00001990
Type: Neutral
Formula: C9H8FN3
SMILES:   Fc1ccc(cc1)-c1n[nH]c(N)c1
InChI:   InChI=1/C9H8FN3/c10-7-3-1-6(2-4-7)8-5-9(11)13-12-8/h1-5H,(H3,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.0563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.182 g/mol  logS: -2.54322  SlogP: 1.798  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.57595e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09925  Sterimol/B3: 2.49002
  Sterimol/B4: 5.07058  Sterimol/L: 12.5996 
 
 Surface and Volume Properties
  Accessible surface: 356.836  Positive charged surface: 193.553  Negative charged surface: 163.284  Volume: 162.125
  Hydrophobic surface: 232.377  Hydrophilic surface: 124.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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: no related molecules available.