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IBS-ZINC01833348

 MMsINC code: MMs01778229
Type: Ionized
Formula: C24H15N4O3-
SMILES:   o1c(ccc1\C=C\1/c2c(nc(N)c(C#N)c2C)C(C#N)=C/1C)-c1ccc(cc1)C(=
O)[O-]
InChI:   InChI=1/C24H16N4O3/c1-12-17(21-13(2)19(11-26)23(27)28-22(21)18(12)10-25)9-16-7-8-20(31-16)14-3-5-15(6-4-14)24(29)30/h3-9H,1-2H3,(H2,27,28)(H,29,30)/p-1/b17-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.9718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.409 g/mol  logS: -7.1157  SlogP: 3.31869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621061  Sterimol/B1: 2.59781  Sterimol/B2: 3.02311  Sterimol/B3: 4.65427
  Sterimol/B4: 8.5837  Sterimol/L: 19.6827 
 
 Surface and Volume Properties
  Accessible surface: 667.635  Positive charged surface: 331.539  Negative charged surface: 336.096  Volume: 379
  Hydrophobic surface: 353.225  Hydrophilic surface: 314.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01778228
IBS-ZINC01833348