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PUBCHEM-ZINC06382161

 MMsINC code: MMs03696786
Type: Neutral
Formula: C21H16BrN3O
SMILES:   Brc1cc(cc(\C=N\c2cc3[nH]c(nc3cc2)-c2ccccc2)c1O)C
InChI:   InChI=1/C21H16BrN3O/c1-13-9-15(20(26)17(22)10-13)12-23-16-7-8-18-19(11-16)25-21(24-18)14-5-3-2-4-6-14/h2-12,26H,1H3,(H,24,25)/b23-12+

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Potential Energy
Epot(MMFF94)=84.8963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.283 g/mol  logS: -7.61734  SlogP: 5.75702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186223  Sterimol/B1: 2.29234  Sterimol/B2: 3.35962  Sterimol/B3: 4.61639
  Sterimol/B4: 6.70439  Sterimol/L: 20.5422 
 
 Surface and Volume Properties
  Accessible surface: 644.334  Positive charged surface: 332.243  Negative charged surface: 312.091  Volume: 350.25
  Hydrophobic surface: 568.605  Hydrophilic surface: 75.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.