MMsINC Database Search


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MMsINC code: MMs03415051

Type: Neutral
Formula: C₁₆H₁₈FN₃O₃

SMILES:

Fc1cc2c(N(C=C(C(O)=O)C2=O)CC)cc1N1CC(N)CC1

InChI:

InChI=1/C16H18FN3O3/c1-2-19-8-11(16(22)23)15(21)10-5-12(17)14(6-13(10)19)20-4-3-9(18)7-20/h5-6,8-9H,2-4,7,18H2,1H3,(H,22,23)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.585 kcal/mol

Physical Properties
Molecular Weight: 319.336 g/mol	logS: -2.63561	SlogP: 1.3542	Reactive groups: 1

Topological Properties
Globularity: 0.0810612	Sterimol/B1: 2.42451	Sterimol/B2: 2.78741	Sterimol/B3: 4.59776
Sterimol/B4: 8.05601	Sterimol/L: 15.4664

Surface and Volume Properties
Accessible surface: 526.979	Positive charged surface: 356.004	Negative charged surface: 170.975	Volume: 288
Hydrophobic surface: 293.325	Hydrophilic surface: 233.654

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.