MMsINC Database Search


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

MMsINC code: MMs01964512

Type: Neutral
Formula: C₁₇H₁₇N₆+

SMILES:

[nH+]1ccn(c1CC)-c1ncnc2n(ncc12)Cc1ccccc1

InChI:

InChI=1/C17H16N6/c1-2-15-18-8-9-22(15)16-14-10-21-23(17(14)20-12-19-16)11-13-6-4-3-5-7-13/h3-10,12H,2,11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9492 kcal/mol

Physical Properties
Molecular Weight: 305.365 g/mol	logS: -3.79989	SlogP: 2.30817	Reactive groups: 0

Topological Properties
Globularity: 0.118292	Sterimol/B1: 2.54245	Sterimol/B2: 3.43183	Sterimol/B3: 4.90336
Sterimol/B4: 6.93768	Sterimol/L: 14.2951

Surface and Volume Properties
Accessible surface: 548.625	Positive charged surface: 408.386	Negative charged surface: 135.402	Volume: 300.25
Hydrophobic surface: 390.461	Hydrophilic surface: 158.164

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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

MMs01964513
IBS-ZINC06665636