MMsINC Database Search


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MMsINC code: MMs03757008

Type: Neutral
Formula: C₁₂H₁₀INO₂

SMILES:

Ic1cc(ccc1)\C=C(/C#N)\C(OCC)=O

InChI:

InChI=1/C12H10INO2/c1-2-16-12(15)10(8-14)6-9-4-3-5-11(13)7-9/h3-7H,2H2,1H3/b10-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0403 kcal/mol

Physical Properties
Molecular Weight: 327.121 g/mol	logS: -3.97812	SlogP: 2.76128	Reactive groups: 0

Topological Properties
Globularity: 0.0784379	Sterimol/B1: 2.7076	Sterimol/B2: 4.4596	Sterimol/B3: 4.74076
Sterimol/B4: 6.67629	Sterimol/L: 12.4791

Surface and Volume Properties
Accessible surface: 470.917	Positive charged surface: 226.393	Negative charged surface: 244.524	Volume: 236.125
Hydrophobic surface: 352.126	Hydrophilic surface: 118.791

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.