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MMsINC code: MMs00551554

Type: Tautomer
Formula: C₁₇H₁₇FN₄O₂

SMILES:

Fc1ccc(NC(=O)\C=C(\NNC(=O)c2ccccc2N)/C)cc1

InChI:

InChI=1/C17H17FN4O2/c1-11(10-16(23)20-13-8-6-12(18)7-9-13)21-22-17(24)14-4-2-3-5-15(14)19/h2-10,21H,19H2,1H3,(H,20,23)(H,22,24)/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.921 kcal/mol

Physical Properties
Molecular Weight: 328.347 g/mol	logS: -3.81932	SlogP: 2.1848	Reactive groups: 0

Topological Properties
Globularity: 0.0174402	Sterimol/B1: 2.27823	Sterimol/B2: 2.48449	Sterimol/B3: 3.52127
Sterimol/B4: 8.18282	Sterimol/L: 18.6357

Surface and Volume Properties
Accessible surface: 582.013	Positive charged surface: 322.702	Negative charged surface: 259.311	Volume: 301.75
Hydrophobic surface: 445.83	Hydrophilic surface: 136.183

Pharmacophoric Properties
Hydrogen bond donors: 4	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

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Parent related molecule:

MMs00551553
CHEMBLOCK-ZINC04455708