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ENAMINE-ZINC03282578

 MMsINC code: MMs01348808
Type: Neutral
Formula: C17H11BrN4
SMILES:   Brc1ccc(-n2nc3c(c2)cnnc3-c2ccccc2)cc1
InChI:   InChI=1/C17H11BrN4/c18-14-6-8-15(9-7-14)22-11-13-10-19-20-16(17(13)21-22)12-4-2-1-3-5-12/h1-11H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.207 g/mol  logS: -5.60572  SlogP: 4.245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175398  Sterimol/B1: 2.64376  Sterimol/B2: 2.7188  Sterimol/B3: 2.79685
  Sterimol/B4: 8.15706  Sterimol/L: 16.2282 
 
 Surface and Volume Properties
  Accessible surface: 544.272  Positive charged surface: 225.66  Negative charged surface: 307.968  Volume: 291.625
  Hydrophobic surface: 472.069  Hydrophilic surface: 72.203
 
 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.