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CHEMBRIDGE-ZINC01175262

 MMsINC code: MMs00680231
Type: Neutral
Formula: C18H18BrN3O2
SMILES:   Brc1cc(CNC=2C(=O)N(N(C)C=2C)c2ccccc2)c(O)cc1
InChI:   InChI=1/C18H18BrN3O2/c1-12-17(20-11-13-10-14(19)8-9-16(13)23)18(24)22(21(12)2)15-6-4-3-5-7-15/h3-10,20,23H,11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.265 g/mol  logS: -4.31025  SlogP: 3.6358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0797676  Sterimol/B1: 2.11655  Sterimol/B2: 3.67447  Sterimol/B3: 5.49642
  Sterimol/B4: 7.92575  Sterimol/L: 17.0282 
 
 Surface and Volume Properties
  Accessible surface: 606.262  Positive charged surface: 325.767  Negative charged surface: 280.494  Volume: 333.25
  Hydrophobic surface: 527.634  Hydrophilic surface: 78.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.