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NANOSIN-ZINC04420319

 MMsINC code: MMs02206518
Type: Ionized
Formula: C17H10BrN2O4-
SMILES:   Brc1ccc(cc1)C=1OC(=O)/C(/N=1)=C/Nc1ccccc1C(=O)[O-]
InChI:   InChI=1/C17H11BrN2O4/c18-11-7-5-10(6-8-11)15-20-14(17(23)24-15)9-19-13-4-2-1-3-12(13)16(21)22/h1-9,19H,(H,21,22)/p-1/b14-9-

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Potential Energy
Epot(MMFF94)=66.8503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.181 g/mol  logS: -5.9669  SlogP: 2.0695  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.64479e-07  Sterimol/B1: 2.16542  Sterimol/B2: 2.16658  Sterimol/B3: 5.11358
  Sterimol/B4: 5.83744  Sterimol/L: 18.4885 
 
 Surface and Volume Properties
  Accessible surface: 581.136  Positive charged surface: 228.911  Negative charged surface: 352.226  Volume: 303.625
  Hydrophobic surface: 420.144  Hydrophilic surface: 160.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02206517
NANOSIN-ZINC04420319