MMsINC Database Search


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MMsINC code: MMs00422690

Type: Neutral
Formula: C₁₆H₁₆FN₃O₂

SMILES:

Fc1ccc(cc1)C(=O)NCCNC(=O)c1ccc(nc1)C

InChI:

InChI=1/C16H16FN3O2/c1-11-2-3-13(10-20-11)16(22)19-9-8-18-15(21)12-4-6-14(17)7-5-12/h2-7,10H,8-9H2,1H3,(H,18,21)(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9258 kcal/mol

Physical Properties
Molecular Weight: 301.321 g/mol	logS: -2.82171	SlogP: 1.68892	Reactive groups: 0

Topological Properties
Globularity: 0.00472801	Sterimol/B1: 2.37751	Sterimol/B2: 2.51224	Sterimol/B3: 2.95396
Sterimol/B4: 4.98233	Sterimol/L: 20.0392

Surface and Volume Properties
Accessible surface: 571.067	Positive charged surface: 337.687	Negative charged surface: 233.38	Volume: 281
Hydrophobic surface: 467.302	Hydrophilic surface: 103.765

Pharmacophoric Properties
Hydrogen bond donors: 2	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.