MMsINC Database Search


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MMsINC code: MMs00171756

Type: Neutral
Formula: C₁₅H₁₆N₃+

SMILES:

[nH+]1c2cc(N)ccc2n(C)c1Cc1ccccc1

InChI:

InChI=1/C15H15N3/c1-18-14-8-7-12(16)10-13(14)17-15(18)9-11-5-3-2-4-6-11/h2-8,10H,9,16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2895 kcal/mol

Physical Properties
Molecular Weight: 238.314 g/mol	logS: -3.02983	SlogP: 2.52457	Reactive groups: 0

Topological Properties
Globularity: 0.119519	Sterimol/B1: 2.35156	Sterimol/B2: 3.64739	Sterimol/B3: 4.05252
Sterimol/B4: 5.74666	Sterimol/L: 14.5971

Surface and Volume Properties
Accessible surface: 469.835	Positive charged surface: 332.572	Negative charged surface: 137.263	Volume: 247.875
Hydrophobic surface: 348.331	Hydrophilic surface: 121.504

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

MMs00171757
ASINEX-ZINC00804275