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PUBCHEM-ZINC05940781

 MMsINC code: MMs03454082
Type: Neutral
Formula: C18H15N5
SMILES:   n1ccccc1C1NC(=NC1c1ncccc1)c1ncccc1
InChI:   InChI=1/C18H15N5/c1-4-10-19-13(7-1)16-17(14-8-2-5-11-20-14)23-18(22-16)15-9-3-6-12-21-15/h1-12,16-17H,(H,22,23)/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.353 g/mol  logS: -1.99476  SlogP: 2.895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744656  Sterimol/B1: 2.46056  Sterimol/B2: 3.07398  Sterimol/B3: 3.22867
  Sterimol/B4: 10.7357  Sterimol/L: 14.1053 
 
 Surface and Volume Properties
  Accessible surface: 553.921  Positive charged surface: 372.758  Negative charged surface: 181.163  Volume: 295.125
  Hydrophobic surface: 500.974  Hydrophilic surface: 52.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.