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IBS-ZINC04936602

 MMsINC code: MMs01908173
Type: Neutral
Formula: C12H9BrN4O
SMILES:   Brc1cc(cnc1)C(=O)N\N=C/c1ncccc1
InChI:   InChI=1/C12H9BrN4O/c13-10-5-9(6-14-7-10)12(18)17-16-8-11-3-1-2-4-15-11/h1-8H,(H,17,18)/b16-8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.135 g/mol  logS: -2.26518  SlogP: 2.003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00549149  Sterimol/B1: 2.32418  Sterimol/B2: 2.50634  Sterimol/B3: 3.50815
  Sterimol/B4: 5.34425  Sterimol/L: 15.5494 
 
 Surface and Volume Properties
  Accessible surface: 465.503  Positive charged surface: 244.445  Negative charged surface: 221.059  Volume: 239.875
  Hydrophobic surface: 356.422  Hydrophilic surface: 109.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.