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PUBCHEM-ZINC01762636

 MMsINC code: MMs02820202
Type: Neutral
Formula: C18H16Br2N6O
SMILES:   Brc1cc(-c2nc(N)c3cc(Br)ccc3n2)c(N=NN2CCOCC2)cc1
InChI:   InChI=1/C18H16Br2N6O/c19-11-1-3-15-13(9-11)17(21)23-18(22-15)14-10-12(20)2-4-16(14)24-25-26-5-7-27-8-6-26/h1-4,9-10H,5-8H2,(H2,21,22,23)/b25-24+

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Potential Energy
Epot(MMFF94)=92.4962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.175 g/mol  logS: -7.16629  SlogP: 4.7349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022731  Sterimol/B1: 2.96815  Sterimol/B2: 3.1139  Sterimol/B3: 4.97403
  Sterimol/B4: 9.53835  Sterimol/L: 16.098 
 
 Surface and Volume Properties
  Accessible surface: 640.501  Positive charged surface: 312.055  Negative charged surface: 317.375  Volume: 369.75
  Hydrophobic surface: 562.815  Hydrophilic surface: 77.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.