MMsINC Database Search


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MMsINC code: MMs00096580

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.011 kcal/mol

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

Topological Properties
Globularity: 0.10713	Sterimol/B1: 2.40973	Sterimol/B2: 3.15049	Sterimol/B3: 4.14231
Sterimol/B4: 9.14393	Sterimol/L: 16.1431

Surface and Volume Properties
Accessible surface: 577.392	Positive charged surface: 353.846	Negative charged surface: 223.546	Volume: 324.375
Hydrophobic surface: 535.186	Hydrophilic surface: 42.206

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.