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NANOSIN-ZINC04421151

 MMsINC code: MMs02206659
Type: Neutral
Formula: C16H12BrN3O2
SMILES:   Brc1ccc(cc1)C=1OC(=O)/C(/N=1)=C/Nc1nc(ccc1)C
InChI:   InChI=1/C16H12BrN3O2/c1-10-3-2-4-14(19-10)18-9-13-16(21)22-15(20-13)11-5-7-12(17)8-6-11/h2-9H,1H3,(H,18,19)/b13-9-

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Potential Energy
Epot(MMFF94)=75.5276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.195 g/mol  logS: -5.10356  SlogP: 3.40942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00237096  Sterimol/B1: 2.16594  Sterimol/B2: 2.3059  Sterimol/B3: 2.51218
  Sterimol/B4: 8.08282  Sterimol/L: 17.9631 
 
 Surface and Volume Properties
  Accessible surface: 572.518  Positive charged surface: 266.583  Negative charged surface: 305.935  Volume: 294
  Hydrophobic surface: 451.204  Hydrophilic surface: 121.314
 
 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.