MMsINC Database Search


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

MMsINC code: MMs02814320

Type: Neutral
Formula: C₂₂H₁₇N₅O

SMILES:

O(c1c(cc(cc1C)\C=C\C#N)C)c1nc(ncc1)Nc1ccc(cc1)C#N

InChI:

InChI=1/C22H17N5O/c1-15-12-18(4-3-10-23)13-16(2)21(15)28-20-9-11-25-22(27-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H,25,26,27)/b4-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.051 kcal/mol

Physical Properties
Molecular Weight: 367.412 g/mol	logS: -6.13239	SlogP: 5.03781	Reactive groups: 0

Topological Properties
Globularity: 0.127511	Sterimol/B1: 2.25947	Sterimol/B2: 4.05681	Sterimol/B3: 7.17241
Sterimol/B4: 8.05367	Sterimol/L: 19.5545

Surface and Volume Properties
Accessible surface: 664.913	Positive charged surface: 380.563	Negative charged surface: 284.35	Volume: 360
Hydrophobic surface: 469.17	Hydrophilic surface: 195.743

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.