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CHEMBLOCK-ZINC02503765

 MMsINC code: MMs00532512
Type: Neutral
Formula: C12H10BrN3O
SMILES:   Brc1cc(cnc1)C(=O)NCc1ncccc1
InChI:   InChI=1/C12H10BrN3O/c13-10-5-9(6-14-7-10)12(17)16-8-11-3-1-2-4-15-11/h1-7H,8H2,(H,16,17)

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Potential Energy
Epot(MMFF94)=49.7343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.136 g/mol  logS: -2.02594  SlogP: 2.4355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603313  Sterimol/B1: 2.41526  Sterimol/B2: 3.50757  Sterimol/B3: 4.35452
  Sterimol/B4: 4.75032  Sterimol/L: 15.7973 
 
 Surface and Volume Properties
  Accessible surface: 481.97  Positive charged surface: 267.308  Negative charged surface: 214.662  Volume: 237.125
  Hydrophobic surface: 403.59  Hydrophilic surface: 78.38
 
 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.