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PUBCHEM-ZINC04663985

 MMsINC code: MMs03149612
Type: Neutral
Formula: C14H11BrN4O
SMILES:   Brc1cc(\C=N\n2c3c(nc2N)cccc3)c(O)cc1
InChI:   InChI=1/C14H11BrN4O/c15-10-5-6-13(20)9(7-10)8-17-19-12-4-2-1-3-11(12)18-14(19)16/h1-8,20H,(H2,16,18)/b17-8+

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Potential Energy
Epot(MMFF94)=77.2369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.173 g/mol  logS: -4.75679  SlogP: 2.9688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101044  Sterimol/B1: 3.28922  Sterimol/B2: 4.0176  Sterimol/B3: 4.59151
  Sterimol/B4: 6.80485  Sterimol/L: 14.9925 
 
 Surface and Volume Properties
  Accessible surface: 520.724  Positive charged surface: 256.791  Negative charged surface: 263.933  Volume: 267.875
  Hydrophobic surface: 375.838  Hydrophilic surface: 144.886
 
 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.