MMsINC Database Search


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

MMsINC code: MMs01902248

Type: Neutral
Formula: C₁₇H₁₃IN₂O₂

SMILES:

Ic1cc2c(N=C(N(C)C2=O)\C=C\c2ccc(O)cc2)cc1

InChI:

InChI=1/C17H13IN2O2/c1-20-16(9-4-11-2-6-13(21)7-3-11)19-15-8-5-12(18)10-14(15)17(20)22/h2-10,21H,1H3/b9-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6565 kcal/mol

Physical Properties
Molecular Weight: 404.207 g/mol	logS: -4.98875	SlogP: 3.8258	Reactive groups: 0

Topological Properties
Globularity: 0.00406969	Sterimol/B1: 2.2375	Sterimol/B2: 2.29008	Sterimol/B3: 2.51184
Sterimol/B4: 7.57805	Sterimol/L: 18.6889

Surface and Volume Properties
Accessible surface: 561.904	Positive charged surface: 278.957	Negative charged surface: 282.947	Volume: 299.75
Hydrophobic surface: 459.773	Hydrophilic surface: 102.131

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.