MMsINC Database Search


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MMsINC code: MMs00250729

Type: Neutral
Formula: C₂₃H₁₈FN₅O₂

SMILES:

Fc1ccc(cc1)C(=O)Cn1nc(nn1)-c1ccccc1NC(=O)c1cc(ccc1)C

InChI:

InChI=1/C23H18FN5O2/c1-15-5-4-6-17(13-15)23(31)25-20-8-3-2-7-19(20)22-26-28-29(27-22)14-21(30)16-9-11-18(24)12-10-16/h2-13H,14H2,1H3,(H,25,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.086 kcal/mol

Physical Properties
Molecular Weight: 415.428 g/mol	logS: -6.75327	SlogP: 4.18922	Reactive groups: 0

Topological Properties
Globularity: 0.0327119	Sterimol/B1: 3.09046	Sterimol/B2: 3.2702	Sterimol/B3: 4.21718
Sterimol/B4: 9.72789	Sterimol/L: 20.7675

Surface and Volume Properties
Accessible surface: 685.997	Positive charged surface: 356.045	Negative charged surface: 329.952	Volume: 381
Hydrophobic surface: 578.1	Hydrophilic surface: 107.897

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.