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IFLAB-ZINC02710587

 MMsINC code: MMs01998218
Type: Tautomer
Formula: C18H17BrCl2N4
SMILES:   Brc1n2C=C(Cl)C=Cc2nc1CN1CCN(CC1)c1cc(Cl)ccc1
InChI:   InChI=1/C18H17BrCl2N4/c19-18-16(22-17-5-4-14(21)11-25(17)18)12-23-6-8-24(9-7-23)15-3-1-2-13(20)10-15/h1-5,10-11H,6-9,12H2

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Potential Energy
Epot(MMFF94)=144.252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.172 g/mol  logS: -5.47745  SlogP: 5.0605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0900925  Sterimol/B1: 2.79913  Sterimol/B2: 4.71719  Sterimol/B3: 4.74167
  Sterimol/B4: 6.80967  Sterimol/L: 17.8269 
 
 Surface and Volume Properties
  Accessible surface: 623.185  Positive charged surface: 280.903  Negative charged surface: 342.282  Volume: 353.375
  Hydrophobic surface: 586.037  Hydrophilic surface: 37.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs01998217
IFLAB-ZINC02710587