MMsINC Database Search


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MMsINC code: MMs01333338

Type: Neutral
Formula: C₁₄H₁₃IN₂O₃

SMILES:

Ic1cc(cc(OC)c1OCC=C)\C=C(\C(=O)N)/C#N

InChI:

InChI=1/C14H13IN2O3/c1-3-4-20-13-11(15)6-9(7-12(13)19-2)5-10(8-16)14(17)18/h3,5-7H,1,4H2,2H3,(H2,17,18)/b10-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1737 kcal/mol

Physical Properties
Molecular Weight: 384.173 g/mol	logS: -4.11829	SlogP: 2.25688	Reactive groups: 1

Topological Properties
Globularity: 0.0329632	Sterimol/B1: 2.15245	Sterimol/B2: 2.98493	Sterimol/B3: 3.50743
Sterimol/B4: 9.0355	Sterimol/L: 16.7243

Surface and Volume Properties
Accessible surface: 536.826	Positive charged surface: 287.941	Negative charged surface: 248.885	Volume: 282.125
Hydrophobic surface: 315.045	Hydrophilic surface: 221.781

Pharmacophoric Properties
Hydrogen bond donors: 1	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.