MMsINC Database Search


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MMsINC code: MMs02041570

Type: Neutral
Formula: C₁₄H₁₆FN₃O₃

SMILES:

Fc1ccc(NC(=O)CN2CCN(CC)C(=O)C2=O)cc1

InChI:

InChI=1/C14H16FN3O3/c1-2-17-7-8-18(14(21)13(17)20)9-12(19)16-11-5-3-10(15)4-6-11/h3-6H,2,7-9H2,1H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9174 kcal/mol

Physical Properties
Molecular Weight: 293.298 g/mol	logS: -2.49116	SlogP: 0.4549	Reactive groups: 0

Topological Properties
Globularity: 0.0547098	Sterimol/B1: 3.47348	Sterimol/B2: 3.99896	Sterimol/B3: 4.00329
Sterimol/B4: 4.19708	Sterimol/L: 16.9867

Surface and Volume Properties
Accessible surface: 518.903	Positive charged surface: 326.747	Negative charged surface: 192.155	Volume: 265.25
Hydrophobic surface: 383.493	Hydrophilic surface: 135.41

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.