MMsINC Database Search


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MMsINC code: MMs01731510

Type: Neutral
Formula: C₁₈H₁₆N₃+

SMILES:

[nH+]1c2n(cc1-c1ccccc1)-c1c(N2CC=C)cccc1

InChI:

InChI=1/C18H15N3/c1-2-12-20-16-10-6-7-11-17(16)21-13-15(19-18(20)21)14-8-4-3-5-9-14/h2-11,13H,1,12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4869 kcal/mol

Physical Properties
Molecular Weight: 274.347 g/mol	logS: -5.2815	SlogP: 3.5959	Reactive groups: 0

Topological Properties
Globularity: 0.0270632	Sterimol/B1: 2.24717	Sterimol/B2: 2.73196	Sterimol/B3: 3.08893
Sterimol/B4: 9.20441	Sterimol/L: 15.5793

Surface and Volume Properties
Accessible surface: 522.48	Positive charged surface: 323.097	Negative charged surface: 199.383	Volume: 284.5
Hydrophobic surface: 425.009	Hydrophilic surface: 97.471

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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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Ions/Tautomers related molecules

MMs01731511
IBS-ZINC00184128