MMsINC Database Search


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MMsINC code: MMs02721766

Type: Neutral
Formula: C₂₀H₁₈FN₅O₂

SMILES:

Fc1ccc(cc1)C(=O)Nc1cc(ccc1)/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)15-4-3-5-17(12-15)22-19(27)14-6-8-16(21)9-7-14/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)=123.91 kcal/mol

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

Topological Properties
Globularity: 0.120303	Sterimol/B1: 2.22771	Sterimol/B2: 4.21524	Sterimol/B3: 5.2891
Sterimol/B4: 9.77603	Sterimol/L: 18.4635

Surface and Volume Properties
Accessible surface: 667.494	Positive charged surface: 387.16	Negative charged surface: 280.335	Volume: 346.875
Hydrophobic surface: 531.765	Hydrophilic surface: 135.729

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.