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IBS-ZINC00706889

 MMsINC code: MMs01757292
Type: Neutral
Formula: C16H15BrN4O
SMILES:   Brc1cc(ccc1)C1c2c(OC(N)=C1C#N)[nH]nc2CCC
InChI:   InChI=1/C16H15BrN4O/c1-2-4-12-14-13(9-5-3-6-10(17)7-9)11(8-18)15(19)22-16(14)21-20-12/h3,5-7,13H,2,4,19H2,1H3,(H,20,21)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=55.3575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.227 g/mol  logS: -5.15552  SlogP: 3.34285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236513  Sterimol/B1: 4.0779  Sterimol/B2: 4.36045  Sterimol/B3: 6.01999
  Sterimol/B4: 6.19218  Sterimol/L: 12.6487 
 
 Surface and Volume Properties
  Accessible surface: 527.261  Positive charged surface: 274.948  Negative charged surface: 252.313  Volume: 297.75
  Hydrophobic surface: 329.228  Hydrophilic surface: 198.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.