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PUBCHEM-ZINC05974834

 MMsINC code: MMs03470552
Type: Neutral
Formula: C18H14N6
SMILES:   [nH]1c2nc(nc(N)c2nc1-c1cc2Cc3c(-c2cc1)cccc3)N
InChI:   InChI=1/C18H14N6/c19-15-14-17(24-18(20)22-15)23-16(21-14)10-5-6-13-11(8-10)7-9-3-1-2-4-12(9)13/h1-6,8H,7H2,(H5,19,20,21,22,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.9857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.352 g/mol  logS: -7.40962  SlogP: 2.75547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00197303  Sterimol/B1: 2.37469  Sterimol/B2: 2.38341  Sterimol/B3: 4.26143
  Sterimol/B4: 4.62353  Sterimol/L: 18.6666 
 
 Surface and Volume Properties
  Accessible surface: 558.338  Positive charged surface: 360.972  Negative charged surface: 186.755  Volume: 293.25
  Hydrophobic surface: 337.564  Hydrophilic surface: 220.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules: no related molecules available.