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NCID-ZINC05741457

 MMsINC code: MMs02492826
Type: Ionized
Formula: C20H15N4O2-
SMILES:   O=C([O-])CN/C(=N/c1ccc(cc1)C#N)/Nc1c2c(ccc1)cccc2
InChI:   InChI=1/C20H16N4O2/c21-12-14-8-10-16(11-9-14)23-20(22-13-19(25)26)24-18-7-3-5-15-4-1-2-6-17(15)18/h1-11H,13H2,(H,25,26)(H2,22,23,24)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.366 g/mol  logS: -5.83192  SlogP: 2.15058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698242  Sterimol/B1: 3.30753  Sterimol/B2: 4.15053  Sterimol/B3: 5.58662
  Sterimol/B4: 6.5043  Sterimol/L: 18.1396 
 
 Surface and Volume Properties
  Accessible surface: 616.17  Positive charged surface: 309.835  Negative charged surface: 295.362  Volume: 329
  Hydrophobic surface: 435.636  Hydrophilic surface: 180.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02492825
NCID-ZINC05741457