MMsINC Database Search


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MMsINC code: MMs01613211

Type: Neutral
Formula: C₁₇H₁₅IN₂O

SMILES:

Ic1cc(NC(=O)CCc2c3c([nH]c2)cccc3)ccc1

InChI:

InChI=1/C17H15IN2O/c18-13-4-3-5-14(10-13)20-17(21)9-8-12-11-19-16-7-2-1-6-15(12)16/h1-7,10-11,19H,8-9H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7524 kcal/mol

Physical Properties
Molecular Weight: 390.224 g/mol	logS: -4.57968	SlogP: 4.34377	Reactive groups: 0

Topological Properties
Globularity: 0.0535	Sterimol/B1: 2.54796	Sterimol/B2: 3.72535	Sterimol/B3: 3.78869
Sterimol/B4: 6.52029	Sterimol/L: 17.9449

Surface and Volume Properties
Accessible surface: 576.47	Positive charged surface: 280.226	Negative charged surface: 291.525	Volume: 298.25
Hydrophobic surface: 487.322	Hydrophilic surface: 89.148

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.