MMsINC Database Search


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

MMsINC code: MMs02743828

Type: Neutral
Formula: C₂₄H₁₈N₈O

SMILES:

O(CC)c1ccc(-n2c3nc(C#N)c(nc3c(-c3nc4c(n3C)cccc4)c2N)C#N)cc1

InChI:

InChI=1/C24H18N8O/c1-3-33-15-10-8-14(9-11-15)32-22(27)20(21-24(32)30-18(13-26)17(12-25)28-21)23-29-16-6-4-5-7-19(16)31(23)2/h4-11H,3,27H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.876 kcal/mol

Physical Properties
Molecular Weight: 434.463 g/mol	logS: -6.97159	SlogP: 4.05767	Reactive groups: 0

Topological Properties
Globularity: 0.0516352	Sterimol/B1: 3.44924	Sterimol/B2: 3.52832	Sterimol/B3: 4.30201
Sterimol/B4: 9.88221	Sterimol/L: 19.6956

Surface and Volume Properties
Accessible surface: 730.571	Positive charged surface: 432.328	Negative charged surface: 298.244	Volume: 405.625
Hydrophobic surface: 462.834	Hydrophilic surface: 267.737

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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.