MMsINC Database Search


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MMsINC code: MMs00630588

Type: Neutral
Formula: C₁₅H₁₆N₃+

SMILES:

[nH+]1c2c([nH]c1NCCc1ccccc1)cccc2

InChI:

InChI=1/C15H15N3/c1-2-6-12(7-3-1)10-11-16-15-17-13-8-4-5-9-14(13)18-15/h1-9H,10-11H2,(H2,16,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.3388 kcal/mol

Physical Properties
Molecular Weight: 238.314 g/mol	logS: -4.00776	SlogP: 2.63657	Reactive groups: 0

Topological Properties
Globularity: 0.0514815	Sterimol/B1: 3.09545	Sterimol/B2: 3.64459	Sterimol/B3: 3.64567
Sterimol/B4: 5.05386	Sterimol/L: 16.3017

Surface and Volume Properties
Accessible surface: 500.108	Positive charged surface: 324.355	Negative charged surface: 175.752	Volume: 246.25
Hydrophobic surface: 405.257	Hydrophilic surface: 94.851

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

MMs00630589
CHEMBRIDGE-ZINC00513006