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CHEMBRIDGE-ZINC00624169

 MMsINC code: MMs00636624
Type: Neutral
Formula: C15H13BrN4O3
SMILES:   Brc1cc(-c2nc3N(C)C(=O)N(C)C(=O)c3cc2N)c(O)cc1
InChI:   InChI=1/C15H13BrN4O3/c1-19-13-9(14(22)20(2)15(19)23)6-10(17)12(18-13)8-5-7(16)3-4-11(8)21/h3-6,21H,17H2,1-2H3

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Potential Energy
Epot(MMFF94)=59.3557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.198 g/mol  logS: -3.62354  SlogP: 2.4407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568306  Sterimol/B1: 2.1684  Sterimol/B2: 3.65216  Sterimol/B3: 4.25863
  Sterimol/B4: 7.57268  Sterimol/L: 15.3413 
 
 Surface and Volume Properties
  Accessible surface: 535.457  Positive charged surface: 324.19  Negative charged surface: 209.207  Volume: 293.5
  Hydrophobic surface: 372.41  Hydrophilic surface: 163.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.