MMsINC Database Search


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MMsINC code: MMs03843141

Type: Ionized
Formula: C₁₈H₂₀FN₄+

SMILES:

Fc1ccccc1N1CC[NH+](CC1)Cc1nc2n(c1)C=CC=C2

InChI:

InChI=1/C18H19FN4/c19-16-5-1-2-6-17(16)22-11-9-21(10-12-22)13-15-14-23-8-4-3-7-18(23)20-15/h1-8,14H,9-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9923 kcal/mol

Physical Properties
Molecular Weight: 311.384 g/mol	logS: -2.78127	SlogP: 1.6912	Reactive groups: 0

Topological Properties
Globularity: 0.0793548	Sterimol/B1: 3.4789	Sterimol/B2: 3.54837	Sterimol/B3: 4.6473
Sterimol/B4: 4.80409	Sterimol/L: 18.3382

Surface and Volume Properties
Accessible surface: 571.441	Positive charged surface: 377.634	Negative charged surface: 193.808	Volume: 309.25
Hydrophobic surface: 514.526	Hydrophilic surface: 56.915

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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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Parent related molecule:

MMs03843140
PUBCHEM-ZINC06700525