MMsINC Database Search


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

MMsINC code: MMs02918653

Type: Neutral
Formula: C₁₈H₁₄IN₅O

SMILES:

Ic1cn[nH]c1C(=O)Nc1nc2c(n1Cc1ccccc1)cccc2

InChI:

InChI=1/C18H14IN5O/c19-13-10-20-23-16(13)17(25)22-18-21-14-8-4-5-9-15(14)24(18)11-12-6-2-1-3-7-12/h1-10H,11H2,(H,20,23)(H,21,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6659 kcal/mol

Physical Properties
Molecular Weight: 443.248 g/mol	logS: -5.6187	SlogP: 3.931	Reactive groups: 0

Topological Properties
Globularity: 0.0832565	Sterimol/B1: 2.30163	Sterimol/B2: 2.64678	Sterimol/B3: 4.8983
Sterimol/B4: 9.73777	Sterimol/L: 15.3365

Surface and Volume Properties
Accessible surface: 589.823	Positive charged surface: 288.178	Negative charged surface: 301.645	Volume: 331.375
Hydrophobic surface: 474.905	Hydrophilic surface: 114.918

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.