MMsINC Database Search


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MMsINC code: MMs02329675

Type: Neutral
Formula: C₁₀H₁₃IN₂O

SMILES:

ICCNC(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C10H13IN2O/c1-8-2-4-9(5-3-8)13-10(14)12-7-6-11/h2-5H,6-7H2,1H3,(H2,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.047 kcal/mol

Physical Properties
Molecular Weight: 304.131 g/mol	logS: -3.71038	SlogP: 2.55152	Reactive groups: 1

Topological Properties
Globularity: 0.0215842	Sterimol/B1: 2.74837	Sterimol/B2: 2.7632	Sterimol/B3: 3.09057
Sterimol/B4: 4.61089	Sterimol/L: 16.0392

Surface and Volume Properties
Accessible surface: 467.624	Positive charged surface: 250.963	Negative charged surface: 216.661	Volume: 218
Hydrophobic surface: 401.406	Hydrophilic surface: 66.218

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.