MMsINC Database Search


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

MMsINC code: MMs02919348

Type: Neutral
Formula: C₁₂H₁₀IN₃O₂

SMILES:

Ic1c[nH]nc1C(=O)Nc1cc(ccc1)C(=O)C

InChI:

InChI=1/C12H10IN3O2/c1-7(17)8-3-2-4-9(5-8)15-12(18)11-10(13)6-14-16-11/h2-6H,1H3,(H,14,16)(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6798 kcal/mol

Physical Properties
Molecular Weight: 355.135 g/mol	logS: -3.24762	SlogP: 2.4692	Reactive groups: 0

Topological Properties
Globularity: 0.0203537	Sterimol/B1: 2.33472	Sterimol/B2: 3.87458	Sterimol/B3: 3.92801
Sterimol/B4: 6.00764	Sterimol/L: 14.4002

Surface and Volume Properties
Accessible surface: 485.673	Positive charged surface: 227.337	Negative charged surface: 258.336	Volume: 244.5
Hydrophobic surface: 320.814	Hydrophilic surface: 164.859

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.