MMsINC Database Search


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

MMsINC code: MMs02832050

Type: Neutral
Formula: C₁₇H₁₁N₇O

SMILES:

O(C)c1ccc(cc1)Cn1c2nc(C#N)c(nc2c(C#N)c1N)C#N

InChI:

InChI=1/C17H11N7O/c1-25-11-4-2-10(3-5-11)9-24-16(21)12(6-18)15-17(24)23-14(8-20)13(7-19)22-15/h2-5H,9,21H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.245 kcal/mol

Physical Properties
Molecular Weight: 329.323 g/mol	logS: -3.93998	SlogP: 1.95185	Reactive groups: 0

Topological Properties
Globularity: 0.121168	Sterimol/B1: 2.67218	Sterimol/B2: 5.31309	Sterimol/B3: 5.31779
Sterimol/B4: 6.83781	Sterimol/L: 15.9098

Surface and Volume Properties
Accessible surface: 572.455	Positive charged surface: 329.141	Negative charged surface: 243.314	Volume: 302.5
Hydrophobic surface: 245.705	Hydrophilic surface: 326.75

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.