MMsINC Database Search


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

MMsINC code: MMs00110535

Type: Neutral
Formula: C₁₃H₁₁IN₂O

SMILES:

Ic1cc(ccc1)C(=O)Nc1ccc(N)cc1

InChI:

InChI=1/C13H11IN2O/c14-10-3-1-2-9(8-10)13(17)16-12-6-4-11(15)5-7-12/h1-8H,15H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7491 kcal/mol

Physical Properties
Molecular Weight: 338.148 g/mol	logS: -4.06727	SlogP: 3.1257	Reactive groups: 0

Topological Properties
Globularity: 0.0127392	Sterimol/B1: 2.13927	Sterimol/B2: 2.67116	Sterimol/B3: 3.32118
Sterimol/B4: 6.56555	Sterimol/L: 15.0453

Surface and Volume Properties
Accessible surface: 478.611	Positive charged surface: 221.246	Negative charged surface: 257.365	Volume: 242.5
Hydrophobic surface: 382.951	Hydrophilic surface: 95.66

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.