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CHEMBRIDGE-ZINC04819458

 MMsINC code: MMs00791501
Type: Neutral
Formula: C22H15N7O2
SMILES:   O=[N+]([O-])c1cc(C#N)c(cc1Nc1c2nc(-n3nc(cc3C)C)ccc2ccc1)C#N
InChI:   InChI=1/C22H15N7O2/c1-13-8-14(2)28(27-13)21-7-6-15-4-3-5-18(22(15)26-21)25-19-9-16(11-23)17(12-24)10-20(19)29(30)31/h3-10,25H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.409 g/mol  logS: -6.17778  SlogP: 4.43251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822121  Sterimol/B1: 3.50723  Sterimol/B2: 4.4133  Sterimol/B3: 5.55457
  Sterimol/B4: 7.58073  Sterimol/L: 18.8301 
 
 Surface and Volume Properties
  Accessible surface: 660.381  Positive charged surface: 322.801  Negative charged surface: 332.102  Volume: 371.75
  Hydrophobic surface: 417.023  Hydrophilic surface: 243.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.