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PUBCHEM-ZINC05212311

 MMsINC code: MMs03224555
Type: Neutral
Formula: C14H13BrN4O
SMILES:   Br\C(=C\c1ccccc1)\C=N\NC=1NC(=CC(=O)N=1)C
InChI:   InChI=1/C14H13BrN4O/c1-10-7-13(20)18-14(17-10)19-16-9-12(15)8-11-5-3-2-4-6-11/h2-9H,1H3,(H2,17,18,19,20)/b12-8-,16-9+

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Potential Energy
Epot(MMFF94)=75.3918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.189 g/mol  logS: -4.48602  SlogP: 2.4963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0115124  Sterimol/B1: 2.53543  Sterimol/B2: 2.86281  Sterimol/B3: 3.04526
  Sterimol/B4: 5.47259  Sterimol/L: 18.1424 
 
 Surface and Volume Properties
  Accessible surface: 535.025  Positive charged surface: 282.069  Negative charged surface: 252.955  Volume: 273.375
  Hydrophobic surface: 398.638  Hydrophilic surface: 136.387
 
 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.