MMsINC Database Search


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MMsINC code: MMs00865934

Type: Neutral
Formula: C₂₃H₁₇FN₄O

SMILES:

Fc1ccc(-n2cc(c3c2ncnc3NCc2occc2)-c2ccccc2)cc1

InChI:

InChI=1/C23H17FN4O/c24-17-8-10-18(11-9-17)28-14-20(16-5-2-1-3-6-16)21-22(26-15-27-23(21)28)25-13-19-7-4-12-29-19/h1-12,14-15H,13H2,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6619 kcal/mol

Physical Properties
Molecular Weight: 384.414 g/mol	logS: -7.88112	SlogP: 5.6981	Reactive groups: 0

Topological Properties
Globularity: 0.0546127	Sterimol/B1: 2.47352	Sterimol/B2: 3.0998	Sterimol/B3: 3.54731
Sterimol/B4: 9.22893	Sterimol/L: 18.1055

Surface and Volume Properties
Accessible surface: 633.533	Positive charged surface: 355.896	Negative charged surface: 273.016	Volume: 361.125
Hydrophobic surface: 547.904	Hydrophilic surface: 85.629

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.