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CHEMDIV-ZINC06805290

 MMsINC code: MMs01032508
Type: Neutral
Formula: C19H16BrN3O2
SMILES:   Brc1ccc(N(C(=O)Cn2ncc3c2-c2c(OC3)cccc2)C)cc1
InChI:   InChI=1/C19H16BrN3O2/c1-22(15-8-6-14(20)7-9-15)18(24)11-23-19-13(10-21-23)12-25-17-5-3-2-4-16(17)19/h2-10H,11-12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.55 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.26 g/mol  logS: -5.26372  SlogP: 4.4008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160915  Sterimol/B1: 1.969  Sterimol/B2: 4.73781  Sterimol/B3: 6.42893
  Sterimol/B4: 7.3656  Sterimol/L: 15.444 
 
 Surface and Volume Properties
  Accessible surface: 589.728  Positive charged surface: 332.433  Negative charged surface: 257.296  Volume: 335.875
  Hydrophobic surface: 523.754  Hydrophilic surface: 65.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.