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ASINEX-ZINC00832379

 MMsINC code: MMs00185830
Type: Neutral
Formula: C16H15IN2O4
SMILES:   Ic1ccc(cc1O)C(=O)N\N=C\c1cc(OCC)c(O)cc1
InChI:   InChI=1/C16H15IN2O4/c1-2-23-15-7-10(3-6-13(15)20)9-18-19-16(22)11-4-5-12(17)14(21)8-11/h3-9,20-21H,2H2,1H3,(H,19,22)/b18-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.21 g/mol  logS: -4.18336  SlogP: 2.865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00491452  Sterimol/B1: 2.38536  Sterimol/B2: 2.56318  Sterimol/B3: 2.56997
  Sterimol/B4: 7.49654  Sterimol/L: 19.6146 
 
 Surface and Volume Properties
  Accessible surface: 615.529  Positive charged surface: 332.052  Negative charged surface: 283.477  Volume: 312.25
  Hydrophobic surface: 419.9  Hydrophilic surface: 195.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.