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PUBCHEM-ZINC04154775

 MMsINC code: MMs03094248
Type: Neutral
Formula: C18H15BrN4O
SMILES:   Brc1cc(\C=N\Nc2nc(cc(n2)C)-c2ccccc2)c(O)cc1
InChI:   InChI=1/C18H15BrN4O/c1-12-9-16(13-5-3-2-4-6-13)22-18(21-12)23-20-11-14-10-15(19)7-8-17(14)24/h2-11,24H,1H3,(H,21,22,23)/b20-11+

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Potential Energy
Epot(MMFF94)=80.0572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.249 g/mol  logS: -5.94852  SlogP: 4.36612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00277303  Sterimol/B1: 2.00046  Sterimol/B2: 2.13779  Sterimol/B3: 2.50831
  Sterimol/B4: 8.31989  Sterimol/L: 19.4951 
 
 Surface and Volume Properties
  Accessible surface: 615.968  Positive charged surface: 323.795  Negative charged surface: 286.581  Volume: 325.125
  Hydrophobic surface: 510.471  Hydrophilic surface: 105.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.