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NANOSIN-ZINC04421149

 MMsINC code: MMs02206658
Type: Neutral
Formula: C17H14BrN3O2
SMILES:   Brc1ccc(cc1)C=1OC(=O)/C(/N=1)=C/Nc1nc(cc(c1)C)C
InChI:   InChI=1/C17H14BrN3O2/c1-10-7-11(2)20-15(8-10)19-9-14-17(22)23-16(21-14)12-3-5-13(18)6-4-12/h3-9H,1-2H3,(H,19,20)/b14-9-

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Potential Energy
Epot(MMFF94)=77.7507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.222 g/mol  logS: -5.57748  SlogP: 3.71784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00408773  Sterimol/B1: 2.51225  Sterimol/B2: 2.51564  Sterimol/B3: 3.60318
  Sterimol/B4: 7.09326  Sterimol/L: 18.4087 
 
 Surface and Volume Properties
  Accessible surface: 605.303  Positive charged surface: 291.081  Negative charged surface: 314.222  Volume: 311.75
  Hydrophobic surface: 484.047  Hydrophilic surface: 121.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.