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PUBCHEM-ZINC05687664

 MMsINC code: MMs03348701
Type: Ionized
Formula: C18H14N3O2-
SMILES:   O=C([O-])c1cc2nc3c4cc(ccc4n(c3nc2cc1)CC)C
InChI:   InChI=1/C18H15N3O2/c1-3-21-15-7-4-10(2)8-12(15)16-17(21)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)=71.5121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.329 g/mol  logS: -5.42407  SlogP: 2.69592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226401  Sterimol/B1: 2.10007  Sterimol/B2: 2.55473  Sterimol/B3: 3.42902
  Sterimol/B4: 8.91685  Sterimol/L: 15.7137 
 
 Surface and Volume Properties
  Accessible surface: 539.634  Positive charged surface: 298.083  Negative charged surface: 235.581  Volume: 283.375
  Hydrophobic surface: 389.005  Hydrophilic surface: 150.629
 
 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:


MMs03348700
PUBCHEM-ZINC05687664