MMsINC Database Search


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MMsINC code: MMs01740552

Type: Tautomer
Formula: C₁₈H₁₇N₄+

SMILES:

[nH+]1c2c(n(CC)c1\N=C/c1c3c([nH]c1)cccc3)cccc2

InChI:

InChI=1/C18H16N4/c1-2-22-17-10-6-5-9-16(17)21-18(22)20-12-13-11-19-15-8-4-3-7-14(13)15/h3-12,19H,2H2,1H3/p+1/b20-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.7049 kcal/mol

Physical Properties
Molecular Weight: 289.362 g/mol	logS: -4.81779	SlogP: 3.9736	Reactive groups: 0

Topological Properties
Globularity: 0.111988	Sterimol/B1: 2.41334	Sterimol/B2: 2.83539	Sterimol/B3: 4.47281
Sterimol/B4: 8.34869	Sterimol/L: 14.4969

Surface and Volume Properties
Accessible surface: 532.228	Positive charged surface: 335.317	Negative charged surface: 193.565	Volume: 292
Hydrophobic surface: 414.072	Hydrophilic surface: 118.156

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs01740551
IBS-ZINC00499606