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ASINEX-ZINC04797329

MMsINC code: MMs00371175

Type: Neutral
Formula: C16H11BrN4O3
SMILES:   Brc1ccc(nc1)N\C=C/1\C(=O)N(c2ccccc2)C(=O)NC\1=O
InChI:   InChI=1/C16H11BrN4O3/c17-10-6-7-13(18-8-10)19-9-12-14(22)20-16(24)21(15(12)23)11-4-2-1-3-5-11/h1-9H,(H,18,19)(H,20,22,24)/b12-9-

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Potential Energy
Epot(MMFF94)=60.6586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.193 g/mol  logS: -4.26213  SlogP: 2.4229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379198  Sterimol/B1: 2.71606  Sterimol/B2: 3.38743  Sterimol/B3: 3.52186
  Sterimol/B4: 7.52066  Sterimol/L: 17.2756 
 
 Surface and Volume Properties
  Accessible surface: 565.335  Positive charged surface: 258.549  Negative charged surface: 306.787  Volume: 300.25
  Hydrophobic surface: 398.118  Hydrophilic surface: 167.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.