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CHEMBLOCK-ZINC01430145

 MMsINC code: MMs00523302
Type: Tautomer
Formula: C18H14FN7
SMILES:   Fc1cc(ccc1)-c1n[nH]cc1C1n2c3c(nc2N=C(N1)N)cccc3
InChI:   InChI=1/C18H14FN7/c19-11-5-3-4-10(8-11)15-12(9-21-25-15)16-23-17(20)24-18-22-13-6-1-2-7-14(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)=27.4042 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: 0.181272  Sterimol/B1: 3.27758  Sterimol/B2: 3.58164  Sterimol/B3: 5.5492
  Sterimol/B4: 7.71039  Sterimol/L: 15.0213 
 
 Surface and Volume Properties
  Accessible surface: 552.873  Positive charged surface: 302.537  Negative charged surface: 250.336  Volume: 311.125
  Hydrophobic surface: 334.768  Hydrophilic surface: 218.105
 
 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:


MMs00523301
CHEMBLOCK-ZINC01430145