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IBS-ZINC02438065

 MMsINC code: MMs01864281
Type: Neutral
Formula: C18H16BrN5
SMILES:   Brc1ccc(NC=2n3nc4nc(cc(c4c3N=C(C=2)C)C)C)cc1
InChI:   InChI=1/C18H16BrN5/c1-10-8-11(2)20-17-16(10)18-21-12(3)9-15(24(18)23-17)22-14-6-4-13(19)5-7-14/h4-9,22H,1-3H3

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Potential Energy
Epot(MMFF94)=123.635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.265 g/mol  logS: -6.55946  SlogP: 4.82714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.087912  Sterimol/B1: 3.60494  Sterimol/B2: 3.86784  Sterimol/B3: 5.43671
  Sterimol/B4: 7.32491  Sterimol/L: 13.6308 
 
 Surface and Volume Properties
  Accessible surface: 602.029  Positive charged surface: 316.03  Negative charged surface: 280.743  Volume: 324.25
  Hydrophobic surface: 535.191  Hydrophilic surface: 66.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.