MMsINC Database Search


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MMsINC code: MMs00270581

Type: Tautomer
Formula: C₁₃H₁₈FN₃+2

SMILES:

Fc1ccc(cc1)C[NH2+]CCCn1cc[nH+]c1

InChI:

InChI=1/C13H16FN3/c14-13-4-2-12(3-5-13)10-15-6-1-8-17-9-7-16-11-17/h2-5,7,9,11,15H,1,6,8,10H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7563 kcal/mol

Physical Properties
Molecular Weight: 235.306 g/mol	logS: -1.86592	SlogP: 1.1278	Reactive groups: 0

Topological Properties
Globularity: 0.075262	Sterimol/B1: 2.7409	Sterimol/B2: 3.28769	Sterimol/B3: 3.84385
Sterimol/B4: 4.8728	Sterimol/L: 16.1945

Surface and Volume Properties
Accessible surface: 500.906	Positive charged surface: 393.725	Negative charged surface: 107.181	Volume: 244
Hydrophobic surface: 360.911	Hydrophilic surface: 139.995

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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Parent related molecule:

MMs00270580
ASINEX-ZINC02380307