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ENAMINE-ZINC03335448

 MMsINC code: MMs01379464
Type: Neutral
Formula: C14H13BrN2O
SMILES:   Brc1cc(cnc1)C(=O)NCc1ccc(cc1)C
InChI:   InChI=1/C14H13BrN2O/c1-10-2-4-11(5-3-10)7-17-14(18)12-6-13(15)9-16-8-12/h2-6,8-9H,7H2,1H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=46.5139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.175 g/mol  logS: -3.60508  SlogP: 3.34892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599365  Sterimol/B1: 2.91114  Sterimol/B2: 3.61677  Sterimol/B3: 3.61866
  Sterimol/B4: 5.13496  Sterimol/L: 17.1586 
 
 Surface and Volume Properties
  Accessible surface: 514.888  Positive charged surface: 272.428  Negative charged surface: 242.459  Volume: 259.375
  Hydrophobic surface: 449.954  Hydrophilic surface: 64.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.