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CHEMBRIDGE-ZINC04807894

 MMsINC code: MMs00787766
Type: Neutral
Formula: C10H10BrN3O2
SMILES:   Brc1cc2N(C)C(=O)N(c2cc1NC=O)C
InChI:   InChI=1/C10H10BrN3O2/c1-13-8-3-6(11)7(12-5-15)4-9(8)14(2)10(13)16/h3-5H,1-2H3,(H,12,15)

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Potential Energy
Epot(MMFF94)=48.5441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.113 g/mol  logS: -2.58333  SlogP: 2.0234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295709  Sterimol/B1: 1.969  Sterimol/B2: 2.235  Sterimol/B3: 2.76768
  Sterimol/B4: 8.47642  Sterimol/L: 12.1338 
 
 Surface and Volume Properties
  Accessible surface: 429.01  Positive charged surface: 270.199  Negative charged surface: 158.811  Volume: 215.125
  Hydrophobic surface: 314.27  Hydrophilic surface: 114.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.