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MMsINC code: MMs01183181

Type: Tautomer
Formula: C₁₇H₁₉FN₄+2

SMILES:

Fc1ccc(cc1)Cn1cc[nH+]c1C[NH2+]Cc1cccnc1

InChI:

InChI=1/C17H17FN4/c18-16-5-3-14(4-6-16)13-22-9-8-21-17(22)12-20-11-15-2-1-7-19-10-15/h1-10,20H,11-13H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5865 kcal/mol

Physical Properties
Molecular Weight: 298.365 g/mol	logS: -1.97929	SlogP: 1.9474	Reactive groups: 0

Topological Properties
Globularity: 0.17893	Sterimol/B1: 3.29104	Sterimol/B2: 3.38679	Sterimol/B3: 4.32644
Sterimol/B4: 6.78981	Sterimol/L: 13.6356

Surface and Volume Properties
Accessible surface: 516.441	Positive charged surface: 390.423	Negative charged surface: 126.019	Volume: 298.875
Hydrophobic surface: 398.345	Hydrophilic surface: 118.096

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

MMs01183180
COMGENEX-ZINC06688274