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MMsINC code: MMs00551553

Type: Neutral
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)=105.884 kcal/mol

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

Topological Properties
Globularity: 0.0151099	Sterimol/B1: 2.28089	Sterimol/B2: 2.76627	Sterimol/B3: 2.94317
Sterimol/B4: 8.48509	Sterimol/L: 18.0894

Surface and Volume Properties
Accessible surface: 583.376	Positive charged surface: 327.026	Negative charged surface: 256.35	Volume: 303.125
Hydrophobic surface: 456.861	Hydrophilic surface: 126.515

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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Ions/Tautomers related molecules

MMs00551554
CHEMBLOCK-ZINC04455708