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IBS-ZINC02355789

 MMsINC code: MMs01841779
Type: Ionized
Formula: C25H16N3O2-
SMILES:   O=C([O-])c1ccc(cc1)-c1[nH]c(c(n1)-c1cc2c(nc1)cccc2)-c1ccccc1
InChI:   InChI=1/C25H17N3O2/c29-25(30)18-12-10-17(11-13-18)24-27-22(16-6-2-1-3-7-16)23(28-24)20-14-19-8-4-5-9-21(19)26-15-20/h1-15H,(H,27,28)(H,29,30)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.422 g/mol  logS: -8.28351  SlogP: 4.3224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345521  Sterimol/B1: 2.43013  Sterimol/B2: 3.06767  Sterimol/B3: 3.51953
  Sterimol/B4: 11.5324  Sterimol/L: 18.4066 
 
 Surface and Volume Properties
  Accessible surface: 674.073  Positive charged surface: 342.592  Negative charged surface: 325.424  Volume: 375
  Hydrophobic surface: 543.176  Hydrophilic surface: 130.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs01841778
IBS-ZINC02355789