MMsINC Database Search


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

MMsINC code: MMs02749316

Type: Neutral
Formula: C₂₄H₁₇N₇

SMILES:

n12nc(C)c(c1N=NC(n1nnc3c1cccc3)=C2c1ccccc1)-c1ccccc1

InChI:

InChI=1/C24H17N7/c1-16-21(17-10-4-2-5-11-17)23-26-27-24(30-20-15-9-8-14-19(20)25-29-30)22(31(23)28-16)18-12-6-3-7-13-18/h2-15H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.425 kcal/mol

Physical Properties
Molecular Weight: 403.449 g/mol	logS: -6.90465	SlogP: 5.34941	Reactive groups: 0

Topological Properties
Globularity: 0.055171	Sterimol/B1: 3.45131	Sterimol/B2: 3.45253	Sterimol/B3: 4.02522
Sterimol/B4: 9.25407	Sterimol/L: 16.7178

Surface and Volume Properties
Accessible surface: 660.301	Positive charged surface: 347.727	Negative charged surface: 312.573	Volume: 377.875
Hydrophobic surface: 614.454	Hydrophilic surface: 45.847

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.