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CHEMBLOCK-ZINC04576427

 MMsINC code: MMs00558197
Type: Tautomer
Formula: C17H11F2N3
SMILES:   Fc1cc(F)ccc1\C=C(\C#N)/c1[nH]c2cc(ccc2n1)C
InChI:   InChI=1/C17H11F2N3/c1-10-2-5-15-16(6-10)22-17(21-15)12(9-20)7-11-3-4-13(18)8-14(11)19/h2-8H,1H3,(H,21,22)/b12-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.4651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.292 g/mol  logS: -5.33452  SlogP: 4.2137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132919  Sterimol/B1: 2.64144  Sterimol/B2: 2.76286  Sterimol/B3: 4.17605
  Sterimol/B4: 4.77982  Sterimol/L: 17.4037 
 
 Surface and Volume Properties
  Accessible surface: 520.753  Positive charged surface: 259.755  Negative charged surface: 260.999  Volume: 268.125
  Hydrophobic surface: 430.113  Hydrophilic surface: 90.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs00558196
CHEMBLOCK-ZINC04576427