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CHEMBLOCK-ZINC01430147

 MMsINC code: MMs00523306
Type: Tautomer
Formula: C18H14FN7
SMILES:   Fc1ccc(cc1)-c1n[nH]cc1C1n2c3c(nc2N=C(N1)N)cccc3
InChI:   InChI=1/C18H14FN7/c19-11-7-5-10(6-8-11)15-12(9-21-25-15)16-23-17(20)24-18-22-13-3-1-2-4-14(13)26(16)18/h1-9,16H,(H,21,25)(H3,20,22,23,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.6215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.357 g/mol  logS: -5.46807  SlogP: 2.7573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179363  Sterimol/B1: 3.27599  Sterimol/B2: 3.35713  Sterimol/B3: 5.57589
  Sterimol/B4: 7.72822  Sterimol/L: 15.0164 
 
 Surface and Volume Properties
  Accessible surface: 552.516  Positive charged surface: 305.783  Negative charged surface: 246.733  Volume: 308.75
  Hydrophobic surface: 334.637  Hydrophilic surface: 217.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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:


MMs00523305
CHEMBLOCK-ZINC01430147