MMsINC Database Search


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MMsINC code: MMs00422686

Type: Neutral
Formula: C₁₆H₁₆FN₃O₂

SMILES:

Fc1ccccc1C(=O)NCCNC(=O)c1ccc(nc1)C

InChI:

InChI=1/C16H16FN3O2/c1-11-6-7-12(10-20-11)15(21)18-8-9-19-16(22)13-4-2-3-5-14(13)17/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)=63.1519 kcal/mol

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

Topological Properties
Globularity: 0.0047498	Sterimol/B1: 2.37684	Sterimol/B2: 2.51222	Sterimol/B3: 3.20028
Sterimol/B4: 4.98979	Sterimol/L: 19.7702

Surface and Volume Properties
Accessible surface: 568.761	Positive charged surface: 345.635	Negative charged surface: 223.126	Volume: 283.75
Hydrophobic surface: 466.801	Hydrophilic surface: 101.96

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.