MMsINC Database Search


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MMsINC code: MMs01729731

Type: Neutral
Formula: C₁₈H₁₆FN₃O₃

SMILES:

Fc1ccc(NC(=O)C=2C(NC(=O)NC=2C)c2ccc(O)cc2)cc1

InChI:

InChI=1/C18H16FN3O3/c1-10-15(17(24)21-13-6-4-12(19)5-7-13)16(22-18(25)20-10)11-2-8-14(23)9-3-11/h2-9,16,23H,1H3,(H,21,24)(H2,20,22,25)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3708 kcal/mol

Physical Properties
Molecular Weight: 341.342 g/mol	logS: -4.03885	SlogP: 2.8934	Reactive groups: 0

Topological Properties
Globularity: 0.172179	Sterimol/B1: 2.3212	Sterimol/B2: 2.47932	Sterimol/B3: 4.89855
Sterimol/B4: 9.84257	Sterimol/L: 14.8853

Surface and Volume Properties
Accessible surface: 549.353	Positive charged surface: 301.571	Negative charged surface: 247.782	Volume: 304.375
Hydrophobic surface: 381.271	Hydrophilic surface: 168.082

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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.