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CHEMBRIDGE-ZINC04531855

 MMsINC code: MMs00770791
Type: Neutral
Formula: C14H10Br2N4O
SMILES:   Brc1cc(Br)cc(\C=N\Nc2[nH]c3c(n2)cccc3)c1O
InChI:   InChI=1/C14H10Br2N4O/c15-9-5-8(13(21)10(16)6-9)7-17-20-14-18-11-3-1-2-4-12(11)19-14/h1-7,21H,(H2,18,19,20)/b17-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.1064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.069 g/mol  logS: -5.84718  SlogP: 4.2395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00130109  Sterimol/B1: 2.15935  Sterimol/B2: 2.24521  Sterimol/B3: 4.29161
  Sterimol/B4: 5.40293  Sterimol/L: 17.9568 
 
 Surface and Volume Properties
  Accessible surface: 569.178  Positive charged surface: 249.55  Negative charged surface: 319.628  Volume: 291.625
  Hydrophobic surface: 442.855  Hydrophilic surface: 126.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.