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PUBCHEM-ZINC00988043

 MMsINC code: MMs02750491
Type: Neutral
Formula: C19H15BrN4O
SMILES:   Brc1cc(ccc1)-c1nnc(c2nn(cc12)-c1ccc(OC)cc1)C
InChI:   InChI=1/C19H15BrN4O/c1-12-18-17(19(22-21-12)13-4-3-5-14(20)10-13)11-24(23-18)15-6-8-16(25-2)9-7-15/h3-11H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.26 g/mol  logS: -5.96949  SlogP: 4.56202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207406  Sterimol/B1: 2.03038  Sterimol/B2: 2.9112  Sterimol/B3: 3.56508
  Sterimol/B4: 11.3697  Sterimol/L: 16.3705 
 
 Surface and Volume Properties
  Accessible surface: 610.465  Positive charged surface: 294.233  Negative charged surface: 305.927  Volume: 335.25
  Hydrophobic surface: 533.446  Hydrophilic surface: 77.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.