MMsINC Database Search


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MMsINC code: MMs03448922

Type: Neutral
Formula: C₁₇H₁₈FN₃O₄

SMILES:

Fc1cc2c3N(C=C(C(O)=O)C2=O)C(COc3c1N1CC(N)CC1)C

InChI:

InChI=1/C17H18FN3O4/c1-8-7-25-16-13-10(15(22)11(17(23)24)6-21(8)13)4-12(18)14(16)20-3-2-9(19)5-20/h4,6,8-9H,2-3,5,7,19H2,1H3,(H,23,24)/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.486 kcal/mol

Physical Properties
Molecular Weight: 347.346 g/mol	logS: -2.83483	SlogP: 1.1152	Reactive groups: 1

Topological Properties
Globularity: 0.0790106	Sterimol/B1: 2.49907	Sterimol/B2: 2.55599	Sterimol/B3: 4.56911
Sterimol/B4: 7.72841	Sterimol/L: 15.5076

Surface and Volume Properties
Accessible surface: 550.224	Positive charged surface: 389.517	Negative charged surface: 160.706	Volume: 302.875
Hydrophobic surface: 318.401	Hydrophilic surface: 231.823

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.