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PUBCHEM-ZINC00257493

 MMsINC code: MMs02646739
Type: Neutral
Formula: C14H12BrN3O2
SMILES:   Brc1cc(cnc1)C(=O)N\N=C\c1ccccc1OC
InChI:   InChI=1/C14H12BrN3O2/c1-20-13-5-3-2-4-10(13)8-17-18-14(19)11-6-12(15)9-16-7-11/h2-9H,1H3,(H,18,19)/b17-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.9272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.173 g/mol  logS: -3.42078  SlogP: 2.6166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00303908  Sterimol/B1: 2.18203  Sterimol/B2: 2.37309  Sterimol/B3: 2.377
  Sterimol/B4: 7.21543  Sterimol/L: 17.1056 
 
 Surface and Volume Properties
  Accessible surface: 533.616  Positive charged surface: 312.705  Negative charged surface: 220.911  Volume: 272
  Hydrophobic surface: 447.958  Hydrophilic surface: 85.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.