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PUBCHEM-ZINC01070065

 MMsINC code: MMs02763849
Type: Neutral
Formula: C21H17BrN4O3
SMILES:   Brc1nc2N(C)C(=O)N(C)C(=O)c2n1C(C(=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H17BrN4O3/c1-24-18-16(19(28)25(2)21(24)29)26(20(22)23-18)15(13-9-5-3-6-10-13)17(27)14-11-7-4-8-12-14/h3-12,15H,1-2H3/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.296 g/mol  logS: -6.24761  SlogP: 3.8552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11629  Sterimol/B1: 2.34428  Sterimol/B2: 4.22876  Sterimol/B3: 4.31707
  Sterimol/B4: 9.43236  Sterimol/L: 15.6932 
 
 Surface and Volume Properties
  Accessible surface: 611.499  Positive charged surface: 366.148  Negative charged surface: 245.351  Volume: 370.5
  Hydrophobic surface: 524.728  Hydrophilic surface: 86.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.