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AURORAFEINCHEMIE-ZINC06732122

 MMsINC code: MMs00480137
Type: Tautomer
Formula: C15H14FN3
SMILES:   Fc1cc2c([nH]c(-c3cccnc3)c2CCN)cc1
InChI:   InChI=1/C15H14FN3/c16-11-3-4-14-13(8-11)12(5-6-17)15(19-14)10-2-1-7-18-9-10/h1-4,7-9,19H,5-6,17H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.296 g/mol  logS: -2.83319  SlogP: 2.87017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0900175  Sterimol/B1: 2.38518  Sterimol/B2: 3.61994  Sterimol/B3: 4.24825
  Sterimol/B4: 6.41627  Sterimol/L: 13.7664 
 
 Surface and Volume Properties
  Accessible surface: 469.69  Positive charged surface: 305.838  Negative charged surface: 159.182  Volume: 247
  Hydrophobic surface: 364.953  Hydrophilic surface: 104.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00480136
AURORAFEINCHEMIE-ZINC06732122