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CHEMBRIDGE-ZINC03945137

 MMsINC code: MMs00757774
Type: Neutral
Formula: C12H11BrN4O
SMILES:   Brc1ccc(cc1)\C=N\NC=1NC(=O)C=C(N=1)C
InChI:   InChI=1/C12H11BrN4O/c1-8-6-11(18)16-12(15-8)17-14-7-9-2-4-10(13)5-3-9/h2-7H,1H3,(H2,15,16,17,18)/b14-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.8121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.151 g/mol  logS: -3.91151  SlogP: 1.7622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00395936  Sterimol/B1: 1.969  Sterimol/B2: 2.16694  Sterimol/B3: 2.51221
  Sterimol/B4: 6.4915  Sterimol/L: 15.9045 
 
 Surface and Volume Properties
  Accessible surface: 503.516  Positive charged surface: 257.087  Negative charged surface: 246.429  Volume: 249.375
  Hydrophobic surface: 362.632  Hydrophilic surface: 140.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.