MMsINC Database Search


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MMsINC code: MMs02618523

Type: Neutral
Formula: C₁₅H₁₅IN₂O

SMILES:

Ic1ccc(nc1C)NC(=O)c1ccc(cc1C)C

InChI:

InChI=1/C15H15IN2O/c1-9-4-5-12(10(2)8-9)15(19)18-14-7-6-13(16)11(3)17-14/h4-8H,1-3H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9319 kcal/mol

Physical Properties
Molecular Weight: 366.202 g/mol	logS: -4.66074	SlogP: 3.86376	Reactive groups: 0

Topological Properties
Globularity: 0.0107529	Sterimol/B1: 2.52048	Sterimol/B2: 2.69527	Sterimol/B3: 4.05999
Sterimol/B4: 5.06211	Sterimol/L: 16.9977

Surface and Volume Properties
Accessible surface: 522.563	Positive charged surface: 270.25	Negative charged surface: 252.313	Volume: 278.25
Hydrophobic surface: 484.19	Hydrophilic surface: 38.373

Pharmacophoric Properties
Hydrogen bond donors: 1	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.