MMsINC Database Search


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MMsINC code: MMs00520982

Type: Neutral
Formula: C₁₈H₁₃IN₂O

SMILES:

Ic1ccc(nc1)NC(=O)c1ccccc1-c1ccccc1

InChI:

InChI=1/C18H13IN2O/c19-14-10-11-17(20-12-14)21-18(22)16-9-5-4-8-15(16)13-6-2-1-3-7-13/h1-12H,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5319 kcal/mol

Physical Properties
Molecular Weight: 400.219 g/mol	logS: -5.82589	SlogP: 4.6055	Reactive groups: 0

Topological Properties
Globularity: 0.0509283	Sterimol/B1: 2.56411	Sterimol/B2: 3.2768	Sterimol/B3: 3.33734
Sterimol/B4: 9.58971	Sterimol/L: 14.9141

Surface and Volume Properties
Accessible surface: 560.406	Positive charged surface: 276.487	Negative charged surface: 281.85	Volume: 305.25
Hydrophobic surface: 526.916	Hydrophilic surface: 33.49

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.