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MMsINC code: MMs00523695

Type: Tautomer
Formula: C₁₅H₁₄FN₃

SMILES:

Fc1ccc(NCc2nc3n(c2)C=CC(=C3)C)cc1

InChI:

InChI=1/C15H14FN3/c1-11-6-7-19-10-14(18-15(19)8-11)9-17-13-4-2-12(16)3-5-13/h2-8,10,17H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0798 kcal/mol

Physical Properties
Molecular Weight: 255.296 g/mol	logS: -2.95838	SlogP: 3.7883	Reactive groups: 0

Topological Properties
Globularity: 0.0514241	Sterimol/B1: 2.53326	Sterimol/B2: 2.82536	Sterimol/B3: 3.53804
Sterimol/B4: 4.77581	Sterimol/L: 17.1845

Surface and Volume Properties
Accessible surface: 495.796	Positive charged surface: 277.795	Negative charged surface: 218.001	Volume: 247.5
Hydrophobic surface: 441.908	Hydrophilic surface: 53.888

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:

MMs00523694
CHEMBLOCK-ZINC01430723