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APOLLO-ZINC04348133

 MMsINC code: MMs00059178
Type: Tautomer
Formula: C9H10FN
SMILES:   FC1c2c(CNC1)cccc2
InChI:   InChI=1/C9H10FN/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1-4,9,11H,5-6H2/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.6752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.184 g/mol  logS: -1.57147  SlogP: 2.1623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639546  Sterimol/B1: 2.73026  Sterimol/B2: 2.73802  Sterimol/B3: 3.27774
  Sterimol/B4: 4.68715  Sterimol/L: 9.74881 
 
 Surface and Volume Properties
  Accessible surface: 329.774  Positive charged surface: 211.962  Negative charged surface: 117.812  Volume: 147.5
  Hydrophobic surface: 258.264  Hydrophilic surface: 71.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00059177
APOLLO-ZINC04348133