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ENAMINE-ZINC03205510

 MMsINC code: MMs01305763
Type: Tautomer
Formula: C18H13ClN6
SMILES:   Clc1nc2c(cc1C1n3c4c(nc3N=C(N1)N)cccc4)cccc2
InChI:   InChI=1/C18H13ClN6/c19-15-11(9-10-5-1-2-6-12(10)21-15)16-23-17(20)24-18-22-13-7-3-4-8-14(13)25(16)18/h1-9,16H,(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)=27.5434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.797 g/mol  logS: -5.97596  SlogP: 3.4297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228553  Sterimol/B1: 2.2729  Sterimol/B2: 2.63968  Sterimol/B3: 6.45643
  Sterimol/B4: 8.34648  Sterimol/L: 13.4498 
 
 Surface and Volume Properties
  Accessible surface: 558.862  Positive charged surface: 283.748  Negative charged surface: 268.616  Volume: 306.25
  Hydrophobic surface: 388.873  Hydrophilic surface: 169.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs01305762
ENAMINE-ZINC03205510