MMsINC Database Search


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MMsINC code: MMs03274365

Type: Neutral
Formula: C₂₀H₁₈FN₅O₂

SMILES:

Fc1cc(ccc1)C(=O)Nc1ccc(cc1)/C(=N/NC(=O)c1nn(cc1)C)/C

InChI:

InChI=1/C20H18FN5O2/c1-13(23-24-20(28)18-10-11-26(2)25-18)14-6-8-17(9-7-14)22-19(27)15-4-3-5-16(21)12-15/h3-12H,1-2H3,(H,22,27)(H,24,28)/b23-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.524 kcal/mol

Physical Properties
Molecular Weight: 379.395 g/mol	logS: -4.59225	SlogP: 3.3247	Reactive groups: 0

Topological Properties
Globularity: 0.0617693	Sterimol/B1: 1.97922	Sterimol/B2: 3.71189	Sterimol/B3: 4.04991
Sterimol/B4: 11.1585	Sterimol/L: 17.33

Surface and Volume Properties
Accessible surface: 658.938	Positive charged surface: 375.579	Negative charged surface: 283.359	Volume: 346.875
Hydrophobic surface: 519.777	Hydrophilic surface: 139.161

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: no related molecules available.