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CHEMBRIDGE-ZINC00996234

 MMsINC code: MMs00651083
Type: Neutral
Formula: C22H17BrN4O3
SMILES:   Brc1cc(ccc1)-c1nc2c(cccc2)c(c1)C(=O)NC=1N(C)C(=O)N(C)C(=O)C=
1
InChI:   InChI=1/C22H17BrN4O3/c1-26-19(12-20(28)27(2)22(26)30)25-21(29)16-11-18(13-6-5-7-14(23)10-13)24-17-9-4-3-8-15(16)17/h3-12H,1-2H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.307 g/mol  logS: -6.57041  SlogP: 3.7593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512627  Sterimol/B1: 2.35227  Sterimol/B2: 5.93182  Sterimol/B3: 6.52581
  Sterimol/B4: 8.08502  Sterimol/L: 17.4115 
 
 Surface and Volume Properties
  Accessible surface: 666.353  Positive charged surface: 344.01  Negative charged surface: 311.778  Volume: 382
  Hydrophobic surface: 547.431  Hydrophilic surface: 118.922
 
 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.