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ASINEX-ZINC00727612

 MMsINC code: MMs00155474
Type: Neutral
Formula: C14H11IN2O3
SMILES:   Ic1cc(ccc1)C(=O)N\N=C\c1cccc(O)c1O
InChI:   InChI=1/C14H11IN2O3/c15-11-5-1-3-9(7-11)14(20)17-16-8-10-4-2-6-12(18)13(10)19/h1-8,18-19H,(H,17,20)/b16-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.157 g/mol  logS: -3.80577  SlogP: 2.4663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00278353  Sterimol/B1: 2.32155  Sterimol/B2: 2.39445  Sterimol/B3: 2.91933
  Sterimol/B4: 6.69702  Sterimol/L: 16.5354 
 
 Surface and Volume Properties
  Accessible surface: 530.957  Positive charged surface: 255.117  Negative charged surface: 275.84  Volume: 270
  Hydrophobic surface: 383.259  Hydrophilic surface: 147.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.