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PUBCHEM-ZINC00041786

 MMsINC code: MMs02628990
Type: Neutral
Formula: C15H13BrN4O
SMILES:   Brc1ccc(cc1)C(Nn1cnnc1)c1ccccc1O
InChI:   InChI=1/C15H13BrN4O/c16-12-7-5-11(6-8-12)15(19-20-9-17-18-10-20)13-3-1-2-4-14(13)21/h1-10,15,19,21H/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=69.6506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.2 g/mol  logS: -3.83892  SlogP: 3.1748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.337442  Sterimol/B1: 2.86559  Sterimol/B2: 5.1062  Sterimol/B3: 5.55837
  Sterimol/B4: 7.09157  Sterimol/L: 12.0615 
 
 Surface and Volume Properties
  Accessible surface: 517.249  Positive charged surface: 252.822  Negative charged surface: 264.427  Volume: 283.25
  Hydrophobic surface: 416.746  Hydrophilic surface: 100.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.