MMsINC Database Search


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MMsINC code: MMs00499557

Type: Neutral
Formula: C₁₆H₁₆FN₃O₂

SMILES:

Fc1ccc(NC(=O)c2cccnc2N2CCOCC2)cc1

InChI:

InChI=1/C16H16FN3O2/c17-12-3-5-13(6-4-12)19-16(21)14-2-1-7-18-15(14)20-8-10-22-11-9-20/h1-7H,8-11H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.976 kcal/mol

Physical Properties
Molecular Weight: 301.321 g/mol	logS: -2.92186	SlogP: 2.3096	Reactive groups: 0

Topological Properties
Globularity: 0.0971748	Sterimol/B1: 2.56201	Sterimol/B2: 3.29527	Sterimol/B3: 4.04419
Sterimol/B4: 8.2764	Sterimol/L: 13.1593

Surface and Volume Properties
Accessible surface: 528.785	Positive charged surface: 368.514	Negative charged surface: 160.271	Volume: 276.625
Hydrophobic surface: 477.295	Hydrophilic surface: 51.49

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.