MMsINC Database Search


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MMsINC code: MMs01881096

Type: Tautomer
Formula: C₁₈H₁₈N₅+

SMILES:

[n+]1(c2cc(NCCc3nc[nH]c3)ccc2nc2c1cccc2)C

InChI:

InChI=1/C18H17N5/c1-23-17-5-3-2-4-15(17)22-16-7-6-13(10-18(16)23)20-9-8-14-11-19-12-21-14/h2-7,10-12H,8-9H2,1H3,(H,19,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.69 kcal/mol

Physical Properties
Molecular Weight: 304.377 g/mol	logS: -2.75215	SlogP: 2.94937	Reactive groups: 0

Topological Properties
Globularity: 0.0133022	Sterimol/B1: 1.969	Sterimol/B2: 2.64683	Sterimol/B3: 3.17107
Sterimol/B4: 6.84428	Sterimol/L: 18.6031

Surface and Volume Properties
Accessible surface: 563.32	Positive charged surface: 400.894	Negative charged surface: 162.426	Volume: 299.875
Hydrophobic surface: 417.531	Hydrophilic surface: 145.789

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

Parent related molecule:

MMs01881095
IBS-ZINC04116224