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PUBCHEM-ZINC06863299

 MMsINC code: MMs03881547
Type: Neutral
Formula: C12H10IN3O4
SMILES:   IC1(Cc2ccc(cc2)C(O)=O)C(=O)NC(=NC1=O)N
InChI:   InChI=1/C12H10IN3O4/c13-12(9(19)15-11(14)16-10(12)20)5-6-1-3-7(4-2-6)8(17)18/h1-4H,5H2,(H,17,18)(H3,14,15,16,19,20)

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Potential Energy
Epot(MMFF94)=30.3073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.133 g/mol  logS: -4.33559  SlogP: 0.49207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052821  Sterimol/B1: 2.78583  Sterimol/B2: 3.27763  Sterimol/B3: 4.31713
  Sterimol/B4: 5.62585  Sterimol/L: 14.2506 
 
 Surface and Volume Properties
  Accessible surface: 463.002  Positive charged surface: 228.235  Negative charged surface: 234.766  Volume: 249
  Hydrophobic surface: 203.396  Hydrophilic surface: 259.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03881548
PUBCHEM-ZINC06863299