MMsINC Database Search


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MMsINC code: MMs01563748

Type: Neutral
Formula: C₁₇H₂₀ClN₄+

SMILES:

Clc1ccccc1C[NH+]1CCN(\N=C\c2ncccc2)CC1

InChI:

InChI=1/C17H19ClN4/c18-17-7-2-1-5-15(17)14-21-9-11-22(12-10-21)20-13-16-6-3-4-8-19-16/h1-8,13H,9-12,14H2/p+1/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1541 kcal/mol

Physical Properties
Molecular Weight: 315.828 g/mol	logS: -2.67794	SlogP: 1.736	Reactive groups: 0

Topological Properties
Globularity: 0.0657429	Sterimol/B1: 2.5357	Sterimol/B2: 3.49335	Sterimol/B3: 4.13951
Sterimol/B4: 6.96523	Sterimol/L: 17.4055

Surface and Volume Properties
Accessible surface: 581.494	Positive charged surface: 393.034	Negative charged surface: 188.459	Volume: 314
Hydrophobic surface: 534.951	Hydrophilic surface: 46.543

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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

MMs01563749
ENAMINE-ZINC04907494