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IBS-ZINC05529512

 MMsINC code: MMs01955053
Type: Neutral
Formula: C17H15N3O3
SMILES:   OC(=O)C(Nc1c2c(nc3c1cccc3)cccc2)CC(=O)N
InChI:   InChI=1/C17H15N3O3/c18-15(21)9-14(17(22)23)20-16-10-5-1-3-7-12(10)19-13-8-4-2-6-11(13)16/h1-8,14H,9H2,(H2,18,21)(H,19,20)(H,22,23)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.325 g/mol  logS: -3.77288  SlogP: 2.1285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144836  Sterimol/B1: 2.44542  Sterimol/B2: 2.55079  Sterimol/B3: 5.52706
  Sterimol/B4: 9.39436  Sterimol/L: 13.3457 
 
 Surface and Volume Properties
  Accessible surface: 512.026  Positive charged surface: 314.104  Negative charged surface: 191.239  Volume: 280
  Hydrophobic surface: 314.74  Hydrophilic surface: 197.286
 
 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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Ions/Tautomers related molecules


MMs01955054
IBS-ZINC05529512