MMsINC Database Search


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MMsINC code: MMs03179822

Type: Neutral
Formula: C₂₁H₁₆FN₃O

SMILES:

Fc1ccc(cc1)C1=NN2C(C1)c1c(OC2c2ccncc2)cccc1

InChI:

InChI=1/C21H16FN3O/c22-16-7-5-14(6-8-16)18-13-19-17-3-1-2-4-20(17)26-21(25(19)24-18)15-9-11-23-12-10-15/h1-12,19,21H,13H2/t19-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.008 kcal/mol

Physical Properties
Molecular Weight: 345.377 g/mol	logS: -4.24078	SlogP: 4.654	Reactive groups: 0

Topological Properties
Globularity: 0.107323	Sterimol/B1: 2.40592	Sterimol/B2: 3.14816	Sterimol/B3: 4.14326
Sterimol/B4: 9.14707	Sterimol/L: 16.1423

Surface and Volume Properties
Accessible surface: 575.457	Positive charged surface: 351.316	Negative charged surface: 224.141	Volume: 324.75
Hydrophobic surface: 532.736	Hydrophilic surface: 42.721

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.