MMsINC Database Search


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MMsINC code: MMs01897976

Type: Neutral
Formula: C₁₆H₁₄FN₃O₄

SMILES:

Fc1ccc(cc1)C(=O)NCC(=O)N\N=C\c1ccc(O)cc1O

InChI:

InChI=1/C16H14FN3O4/c17-12-4-1-10(2-5-12)16(24)18-9-15(23)20-19-8-11-3-6-13(21)7-14(11)22/h1-8,21-22H,9H2,(H,18,24)(H,20,23)/b19-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2475 kcal/mol

Physical Properties
Molecular Weight: 331.303 g/mol	logS: -3.2818	SlogP: 1.117	Reactive groups: 0

Topological Properties
Globularity: 0.00300669	Sterimol/B1: 2.3543	Sterimol/B2: 2.39578	Sterimol/B3: 3.35549
Sterimol/B4: 5.2987	Sterimol/L: 19.7574

Surface and Volume Properties
Accessible surface: 580.347	Positive charged surface: 338.417	Negative charged surface: 241.931	Volume: 291.25
Hydrophobic surface: 371.702	Hydrophilic surface: 208.645

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.