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PUBCHEM-ZINC03333089

 MMsINC code: MMs03011886
Type: Ionized
Formula: C18H14N3O2-
SMILES:   O=C([O-])c1cc2nc3c4cc(ccc4n(c3nc2cc1)C)CC
InChI:   InChI=1/C18H15N3O2/c1-3-10-4-7-15-12(8-10)16-17(21(15)2)20-13-6-5-11(18(22)23)9-14(13)19-16/h4-9H,3H2,1-2H3,(H,22,23)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.7499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.329 g/mol  logS: -5.61208  SlogP: 2.55977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198805  Sterimol/B1: 2.08491  Sterimol/B2: 3.20378  Sterimol/B3: 3.43647
  Sterimol/B4: 7.77737  Sterimol/L: 16.0781 
 
 Surface and Volume Properties
  Accessible surface: 539.336  Positive charged surface: 317.558  Negative charged surface: 216.037  Volume: 284.75
  Hydrophobic surface: 385.083  Hydrophilic surface: 154.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs03011885
PUBCHEM-ZINC03333089