MMsINC Database Search


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MMsINC code: MMs02061570

Type: Neutral
Formula: C₁₄H₁₇F₂N₃O₃

SMILES:

Fc1cc(F)ccc1NC(=O)C(=O)NCCN1CCOCC1

InChI:

InChI=1/C14H17F2N3O3/c15-10-1-2-12(11(16)9-10)18-14(21)13(20)17-3-4-19-5-7-22-8-6-19/h1-2,9H,3-8H2,(H,17,20)(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2789 kcal/mol

Physical Properties
Molecular Weight: 313.304 g/mol	logS: -2.53887	SlogP: 0.3517	Reactive groups: 0

Topological Properties
Globularity: 0.0280492	Sterimol/B1: 2.45689	Sterimol/B2: 2.64992	Sterimol/B3: 3.71454
Sterimol/B4: 5.19915	Sterimol/L: 18.4483

Surface and Volume Properties
Accessible surface: 544.572	Positive charged surface: 366.545	Negative charged surface: 178.026	Volume: 271.75
Hydrophobic surface: 434.502	Hydrophilic surface: 110.07

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02061571
IFLAB-ZINC04583674