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IBS-ZINC01306207

 MMsINC code: MMs01766848
Type: Neutral
Formula: C20H14BrN3O2
SMILES:   Brc1cc(\C=N\N2C(=Nc3c(cccc3)C2=O)C)c(O)c2c1cccc2
InChI:   InChI=1/C20H14BrN3O2/c1-12-23-18-9-5-4-8-16(18)20(26)24(12)22-11-13-10-17(21)14-6-2-3-7-15(14)19(13)25/h2-11,25H,1H3/b22-11+

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Potential Energy
Epot(MMFF94)=118.803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.255 g/mol  logS: -6.70628  SlogP: 4.8477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616623  Sterimol/B1: 2.21393  Sterimol/B2: 2.94419  Sterimol/B3: 4.64138
  Sterimol/B4: 7.6962  Sterimol/L: 18.3919 
 
 Surface and Volume Properties
  Accessible surface: 598.053  Positive charged surface: 293.785  Negative charged surface: 295.589  Volume: 337.5
  Hydrophobic surface: 514.506  Hydrophilic surface: 83.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.