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AURORAFEINCHEMIE-ZINC06666388

 MMsINC code: MMs00478760
Type: Neutral
Formula: C17H13IN2O2
SMILES:   IC1=C(Oc2ccccc2)C(=NN(C)C1=O)c1ccccc1
InChI:   InChI=1/C17H13IN2O2/c1-20-17(21)14(18)16(22-13-10-6-3-7-11-13)15(19-20)12-8-4-2-5-9-12/h2-11H,1H3

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Potential Energy
Epot(MMFF94)=112.985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.207 g/mol  logS: -6.31028  SlogP: 3.6972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202599  Sterimol/B1: 3.84814  Sterimol/B2: 4.30307  Sterimol/B3: 5.06783
  Sterimol/B4: 6.59557  Sterimol/L: 12.6989 
 
 Surface and Volume Properties
  Accessible surface: 529.731  Positive charged surface: 288.988  Negative charged surface: 240.743  Volume: 299.5
  Hydrophobic surface: 486.082  Hydrophilic surface: 43.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.