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PUBCHEM-ZINC00569816

 MMsINC code: MMs02706124
Type: Neutral
Formula: C14H13BrN4
SMILES:   Brc1cc2nn(nc2cc1N)-c1ccc(cc1)CC
InChI:   InChI=1/C14H13BrN4/c1-2-9-3-5-10(6-4-9)19-17-13-7-11(15)12(16)8-14(13)18-19/h3-8H,2,16H2,1H3

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Potential Energy
Epot(MMFF94)=78.3898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.19 g/mol  logS: -4.67494  SlogP: 3.32757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0164535  Sterimol/B1: 2.02761  Sterimol/B2: 3.43899  Sterimol/B3: 3.6259
  Sterimol/B4: 4.32873  Sterimol/L: 16.9509 
 
 Surface and Volume Properties
  Accessible surface: 509.944  Positive charged surface: 255.157  Negative charged surface: 254.787  Volume: 262.75
  Hydrophobic surface: 392.911  Hydrophilic surface: 117.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.