MMsINC Database Search


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MMsINC code: MMs00571765

Type: Neutral
Formula: C₁₇H₂₁FN₅+

SMILES:

Fc1cnc(nc1N1CC[NH+](CC1)C)N1CCc2c1cccc2

InChI:

InChI=1/C17H20FN5/c1-21-8-10-22(11-9-21)16-14(18)12-19-17(20-16)23-7-6-13-4-2-3-5-15(13)23/h2-5,12H,6-11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.212 kcal/mol

Physical Properties
Molecular Weight: 314.388 g/mol	logS: -3.38061	SlogP: 0.64457	Reactive groups: 0

Topological Properties
Globularity: 0.0248526	Sterimol/B1: 2.66398	Sterimol/B2: 2.90274	Sterimol/B3: 3.798
Sterimol/B4: 7.88657	Sterimol/L: 15.4021

Surface and Volume Properties
Accessible surface: 553.466	Positive charged surface: 442.088	Negative charged surface: 111.377	Volume: 307.125
Hydrophobic surface: 466.067	Hydrophilic surface: 87.399

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

MMs00571766
CHEMBLOCK-ZINC04709050