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NANOSIN-ZINC04737930

 MMsINC code: MMs02210301
Type: Neutral
Formula: C9H7BrN2O2
SMILES:   Brc1cc(c2NC(=O)/C(=N\O)/c2c1)C
InChI:   InChI=1/C9H7BrN2O2/c1-4-2-5(10)3-6-7(4)11-9(13)8(6)12-14/h2-3,14H,1H3,(H,11,12,13)

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Potential Energy
Epot(MMFF94)=61.7684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.071 g/mol  logS: -3.1068  SlogP: 1.88792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127282  Sterimol/B1: 2.1759  Sterimol/B2: 2.51236  Sterimol/B3: 2.5887
  Sterimol/B4: 7.4642  Sterimol/L: 11.4199 
 
 Surface and Volume Properties
  Accessible surface: 396.484  Positive charged surface: 178.769  Negative charged surface: 217.716  Volume: 187.625
  Hydrophobic surface: 242.971  Hydrophilic surface: 153.513
 
 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.