MMsINC Database Search


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MMsINC code: MMs01735210

Type: Tautomer
Formula: C₁₉H₁₇N₄+

SMILES:

[n+]1(cc2nc(n(c2cc1)Cc1ccccc1)-c1ncccc1)C

InChI:

InChI=1/C19H17N4/c1-22-12-10-18-17(14-22)21-19(16-9-5-6-11-20-16)23(18)13-15-7-3-2-4-8-15/h2-12,14H,13H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1881 kcal/mol

Physical Properties
Molecular Weight: 301.373 g/mol	logS: -3.47429	SlogP: 3.5967	Reactive groups: 0

Topological Properties
Globularity: 0.0909516	Sterimol/B1: 2.89823	Sterimol/B2: 4.28335	Sterimol/B3: 4.72995
Sterimol/B4: 7.29612	Sterimol/L: 14.3948

Surface and Volume Properties
Accessible surface: 541.844	Positive charged surface: 378.278	Negative charged surface: 163.566	Volume: 301.375
Hydrophobic surface: 445.821	Hydrophilic surface: 96.023

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs01735209
IBS-ZINC00352681