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PUBCHEM-ZINC06460771

 MMsINC code: MMs03748441
Type: Neutral
Formula: C20H13Br2N3O
SMILES:   Brc1cc(Br)cc(\C=N\c2ccc(cc2)-c2[nH]c3c(n2)cccc3)c1O
InChI:   InChI=1/C20H13Br2N3O/c21-14-9-13(19(26)16(22)10-14)11-23-15-7-5-12(6-8-15)20-24-17-3-1-2-4-18(17)25-20/h1-11,26H,(H,24,25)/b23-11+

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Potential Energy
Epot(MMFF94)=79.7756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.152 g/mol  logS: -8.23381  SlogP: 6.2111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0121991  Sterimol/B1: 3.33393  Sterimol/B2: 3.53388  Sterimol/B3: 4.06488
  Sterimol/B4: 5.31726  Sterimol/L: 20.1231 
 
 Surface and Volume Properties
  Accessible surface: 662.87  Positive charged surface: 278.747  Negative charged surface: 384.124  Volume: 359.5
  Hydrophobic surface: 585.107  Hydrophilic surface: 77.763
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.