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NCID-ZINC01556952

 MMsINC code: MMs02220271
Type: Neutral
Formula: C24H10N4O4
SMILES:   O=C1N(c2ccccc2C#N)C(=O)c2c1cc1c(c2)C(=O)N(c2ccccc2C#N)C1=O
InChI:   InChI=1/C24H10N4O4/c25-11-13-5-1-3-7-19(13)27-21(29)15-9-17-18(10-16(15)22(27)30)24(32)28(23(17)31)20-8-4-2-6-14(20)12-26/h1-10H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.368 g/mol  logS: -6.83416  SlogP: 3.03117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409515  Sterimol/B1: 3.61959  Sterimol/B2: 3.99782  Sterimol/B3: 3.99786
  Sterimol/B4: 5.39087  Sterimol/L: 20.2473 
 
 Surface and Volume Properties
  Accessible surface: 661.104  Positive charged surface: 284.912  Negative charged surface: 376.193  Volume: 366
  Hydrophobic surface: 396.006  Hydrophilic surface: 265.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.