MMsINC Database Search


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

MMsINC code: MMs02094871

Type: Neutral
Formula: C₂₄H₁₇IN₄O

SMILES:

Ic1ccc(cc1)C(=O)n1nc(cc1)-c1nc2c(n1Cc1ccccc1)cccc2

InChI:

InChI=1/C24H17IN4O/c25-19-12-10-18(11-13-19)24(30)29-15-14-21(27-29)23-26-20-8-4-5-9-22(20)28(23)16-17-6-2-1-3-7-17/h1-15H,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.421 kcal/mol

Physical Properties
Molecular Weight: 504.331 g/mol	logS: -7.59773	SlogP: 5.5076	Reactive groups: 0

Topological Properties
Globularity: 0.130794	Sterimol/B1: 2.32807	Sterimol/B2: 2.7073	Sterimol/B3: 7.17507
Sterimol/B4: 9.06773	Sterimol/L: 16.5739

Surface and Volume Properties
Accessible surface: 653.722	Positive charged surface: 288.837	Negative charged surface: 364.885	Volume: 398.125
Hydrophobic surface: 560.061	Hydrophilic surface: 93.661

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.