MMsINC Database Search


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MMsINC code: MMs01332655

Type: Neutral
Formula: C₁₈H₁₅IN₂O₂

SMILES:

Ic1ccccc1NC(=O)\C(=C\c1ccc(OCC)cc1)\C#N

InChI:

InChI=1/C18H15IN2O2/c1-2-23-15-9-7-13(8-10-15)11-14(12-20)18(22)21-17-6-4-3-5-16(17)19/h3-11H,2H2,1H3,(H,21,22)/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5378 kcal/mol

Physical Properties
Molecular Weight: 418.234 g/mol	logS: -5.61676	SlogP: 4.23558	Reactive groups: 0

Topological Properties
Globularity: 0.0223452	Sterimol/B1: 2.70218	Sterimol/B2: 4.37892	Sterimol/B3: 4.45527
Sterimol/B4: 5.28935	Sterimol/L: 19.2189

Surface and Volume Properties
Accessible surface: 599.104	Positive charged surface: 296.933	Negative charged surface: 302.171	Volume: 319.75
Hydrophobic surface: 489.749	Hydrophilic surface: 109.355

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.