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CHEMBRIDGE-ZINC00266234

 MMsINC code: MMs00598938
Type: Neutral
Formula: C10H9BrN4O
SMILES:   Brc1ccc(cc1)-c1n[nH]c(c1)C(=O)NN
InChI:   InChI=1/C10H9BrN4O/c11-7-3-1-6(2-4-7)8-5-9(15-14-8)10(16)13-12/h1-5H,12H2,(H,13,16)(H,14,15)

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Potential Energy
Epot(MMFF94)=61.4578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.113 g/mol  logS: -3.69146  SlogP: 1.4427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00157266  Sterimol/B1: 2.18189  Sterimol/B2: 2.18288  Sterimol/B3: 2.48599
  Sterimol/B4: 5.05413  Sterimol/L: 16.1486 
 
 Surface and Volume Properties
  Accessible surface: 442.826  Positive charged surface: 200.222  Negative charged surface: 242.604  Volume: 215
  Hydrophobic surface: 251.464  Hydrophilic surface: 191.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.