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NCID-ZINC01699038

 MMsINC code: MMs02329238
Type: Neutral
Formula: C11H11BrN6O
SMILES:   Brc1ccc(Nc2nc(nc(N)c2C(=O)N)N)cc1
InChI:   InChI=1/C11H11BrN6O/c12-5-1-3-6(4-2-5)16-10-7(9(14)19)8(13)17-11(15)18-10/h1-4H,(H2,14,19)(H5,13,15,16,17,18)

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Potential Energy
Epot(MMFF94)=20.1154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.154 g/mol  logS: -3.91659  SlogP: 1.246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456673  Sterimol/B1: 2.75716  Sterimol/B2: 3.37751  Sterimol/B3: 4.93225
  Sterimol/B4: 5.31553  Sterimol/L: 14.5993 
 
 Surface and Volume Properties
  Accessible surface: 491.203  Positive charged surface: 268.06  Negative charged surface: 223.144  Volume: 246.875
  Hydrophobic surface: 221.994  Hydrophilic surface: 269.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.