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MMsINC code: MMs02117019

Type: Tautomer
Formula: C₁₆H₁₆FN₃

SMILES:

Fc1ccccc1Cn1c2c(nc1NCC)cccc2

InChI:

InChI=1/C16H16FN3/c1-2-18-16-19-14-9-5-6-10-15(14)20(16)11-12-7-3-4-8-13(12)17/h3-10H,2,11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9441 kcal/mol

Physical Properties
Molecular Weight: 269.323 g/mol	logS: -4.48688	SlogP: 3.9219	Reactive groups: 0

Topological Properties
Globularity: 0.130156	Sterimol/B1: 3.25309	Sterimol/B2: 3.6439	Sterimol/B3: 3.76799
Sterimol/B4: 8.0147	Sterimol/L: 12.9796

Surface and Volume Properties
Accessible surface: 495.374	Positive charged surface: 310.45	Negative charged surface: 184.923	Volume: 265.5
Hydrophobic surface: 426.018	Hydrophilic surface: 69.356

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

MMs02117018
KEYORGANICS-ZINC04024754