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ENAMINE-ZINC03606431

 MMsINC code: MMs01522590
Type: Neutral
Formula: C16H14BrN5O2
SMILES:   Brc1ccc(NC(=O)COc2cc(-n3nnnc3)ccc2)cc1C
InChI:   InChI=1/C16H14BrN5O2/c1-11-7-12(5-6-15(11)17)19-16(23)9-24-14-4-2-3-13(8-14)22-10-18-20-21-22/h2-8,10H,9H2,1H3,(H,19,23)

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Potential Energy
Epot(MMFF94)=100.865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.225 g/mol  logS: -4.351  SlogP: 2.75072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0148707  Sterimol/B1: 2.19575  Sterimol/B2: 3.72078  Sterimol/B3: 3.82627
  Sterimol/B4: 5.37332  Sterimol/L: 19.5356 
 
 Surface and Volume Properties
  Accessible surface: 597.383  Positive charged surface: 269.529  Negative charged surface: 293.817  Volume: 312.875
  Hydrophobic surface: 493.624  Hydrophilic surface: 103.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.