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CHEMBRIDGE-ZINC04947367

 MMsINC code: MMs00812335
Type: Neutral
Formula: C13H13BrN4O
SMILES:   Brc1ccc(cc1)/C(=N/NC=1NC(=CC(=O)N=1)C)/C
InChI:   InChI=1/C13H13BrN4O/c1-8-7-12(19)16-13(15-8)18-17-9(2)10-3-5-11(14)6-4-10/h3-7H,1-2H3,(H2,15,16,18,19)/b17-9+

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Potential Energy
Epot(MMFF94)=56.609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.178 g/mol  logS: -4.21767  SlogP: 2.1523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00644779  Sterimol/B1: 2.3748  Sterimol/B2: 2.5136  Sterimol/B3: 3.7378
  Sterimol/B4: 5.61845  Sterimol/L: 17.1135 
 
 Surface and Volume Properties
  Accessible surface: 518.946  Positive charged surface: 244.661  Negative charged surface: 274.285  Volume: 264.25
  Hydrophobic surface: 401.039  Hydrophilic surface: 117.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.