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PUBCHEM-ZINC03871903

 MMsINC code: MMs03080804
Type: Neutral
Formula: C10H7BrN2O2
SMILES:   BrC1\C(=N\C)\C(=O)c2c(ccnc2)C1=O
InChI:   InChI=1/C10H7BrN2O2/c1-12-8-7(11)9(14)5-2-3-13-4-6(5)10(8)15/h2-4,7H,1H3/b12-8-/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=55.5935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.082 g/mol  logS: -2.40505  SlogP: 1.7148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0943777  Sterimol/B1: 2.18289  Sterimol/B2: 3.56728  Sterimol/B3: 5.0563
  Sterimol/B4: 5.16244  Sterimol/L: 11.7638 
 
 Surface and Volume Properties
  Accessible surface: 394.387  Positive charged surface: 215.769  Negative charged surface: 178.617  Volume: 197.625
  Hydrophobic surface: 222.337  Hydrophilic surface: 172.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.