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FDA-ZINC00001732

 MMsINC code: MMs01724909
Type: Tautomer
Formula: C18H13ClFN3
SMILES:   Clc1cc2c(N3C(CN=C2c2ccccc2F)C=NC3=C)cc1
InChI:   InChI=1/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9,13H,1,10H2/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.31 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.774 g/mol  logS: -5.55188  SlogP: 4.0607  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.278396  Sterimol/B1: 2.39473  Sterimol/B2: 4.73354  Sterimol/B3: 6.74886
  Sterimol/B4: 7.62175  Sterimol/L: 11.9353 
 
 Surface and Volume Properties
  Accessible surface: 522.739  Positive charged surface: 275.853  Negative charged surface: 246.885  Volume: 293.5
  Hydrophobic surface: 441.503  Hydrophilic surface: 81.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs01724907
FDA-ZINC00001732