MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02621097

Type: Neutral
Formula: C₁₄H₁₃IN₂O

SMILES:

Ic1ccc(nc1)NC(=O)c1ccc(cc1C)C

InChI:

InChI=1/C14H13IN2O/c1-9-3-5-12(10(2)7-9)14(18)17-13-6-4-11(15)8-16-13/h3-8H,1-2H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7044 kcal/mol

Physical Properties
Molecular Weight: 352.175 g/mol	logS: -4.34735	SlogP: 3.55534	Reactive groups: 0

Topological Properties
Globularity: 0.00864679	Sterimol/B1: 2.50489	Sterimol/B2: 2.52425	Sterimol/B3: 3.25524
Sterimol/B4: 5.40845	Sterimol/L: 16.9845

Surface and Volume Properties
Accessible surface: 503.059	Positive charged surface: 258.962	Negative charged surface: 244.097	Volume: 261.125
Hydrophobic surface: 461.438	Hydrophilic surface: 41.621

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.