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NANOSIN-ZINC00095625

 MMsINC code: MMs02190008
Type: Neutral
Formula: C9H7BrN2O2
SMILES:   Brc1c\2c(NC(=O)/C/2=N/O)ccc1C
InChI:   InChI=1/C9H7BrN2O2/c1-4-2-3-5-6(7(4)10)8(12-14)9(13)11-5/h2-3,14H,1H3,(H,11,12,13)

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Potential Energy
Epot(MMFF94)=67.0962 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: 0.0116554  Sterimol/B1: 2.18075  Sterimol/B2: 2.51232  Sterimol/B3: 3.82479
  Sterimol/B4: 5.5619  Sterimol/L: 11.1067 
 
 Surface and Volume Properties
  Accessible surface: 384.646  Positive charged surface: 190.807  Negative charged surface: 193.839  Volume: 187.125
  Hydrophobic surface: 234.865  Hydrophilic surface: 149.781
 
 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.