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NANOSIN-ZINC04257793

 MMsINC code: MMs02205513
Type: Neutral
Formula: C22H16Br2N2O
SMILES:   Brc1cc(ccc1)C1Oc2c(C3N1N=C(C3)c1ccc(Br)cc1)cccc2
InChI:   InChI=1/C22H16Br2N2O/c23-16-10-8-14(9-11-16)19-13-20-18-6-1-2-7-21(18)27-22(26(20)25-19)15-4-3-5-17(24)12-15/h1-12,20,22H,13H2/t20-,22+/m1/s1

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Potential Energy
Epot(MMFF94)=111.215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.191 g/mol  logS: -7.38472  SlogP: 6.6449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105376  Sterimol/B1: 2.37926  Sterimol/B2: 2.79695  Sterimol/B3: 4.33712
  Sterimol/B4: 9.19299  Sterimol/L: 18.9262 
 
 Surface and Volume Properties
  Accessible surface: 657.759  Positive charged surface: 277.137  Negative charged surface: 380.622  Volume: 381.625
  Hydrophobic surface: 631.676  Hydrophilic surface: 26.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.