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MMsINC code: MMs01973253

Type: Tautomer
Formula: C₁₃H₁₁FN₄

SMILES:

Fc1ccc(NCc2nc3n(c2)C=CC=N3)cc1

InChI:

InChI=1/C13H11FN4/c14-10-2-4-11(5-3-10)16-8-12-9-18-7-1-6-15-13(18)17-12/h1-7,9,16H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8 kcal/mol

Physical Properties
Molecular Weight: 242.257 g/mol	logS: -3.07536	SlogP: 3.0873	Reactive groups: 0

Topological Properties
Globularity: 0.049218	Sterimol/B1: 3.18192	Sterimol/B2: 3.57117	Sterimol/B3: 3.67704
Sterimol/B4: 3.83529	Sterimol/L: 16.0445

Surface and Volume Properties
Accessible surface: 465.815	Positive charged surface: 265.853	Negative charged surface: 199.963	Volume: 226
Hydrophobic surface: 350.446	Hydrophilic surface: 115.369

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs01973252
IFLAB-ZINC00079745