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PUBCHEM-ZINC02914000

 MMsINC code: MMs02958517
Type: Neutral
Formula: C15H13BrN6
SMILES:   Brc1ccc(cc1)C1n2nnnc2NC(C1)c1cccnc1
InChI:   InChI=1/C15H13BrN6/c16-12-5-3-10(4-6-12)14-8-13(11-2-1-7-17-9-11)18-15-19-20-21-22(14)15/h1-7,9,13-14H,8H2,(H,18,19,21)/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.215 g/mol  logS: -3.34633  SlogP: 3.1679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170811  Sterimol/B1: 2.74149  Sterimol/B2: 3.36402  Sterimol/B3: 4.55914
  Sterimol/B4: 6.57647  Sterimol/L: 14.9148 
 
 Surface and Volume Properties
  Accessible surface: 519.852  Positive charged surface: 240.392  Negative charged surface: 246.011  Volume: 286.625
  Hydrophobic surface: 427.925  Hydrophilic surface: 91.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.