MMsINC Database Search


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MMsINC code: MMs00578102

Type: Neutral
Formula: C₁₈H₁₄F₂N₄O₃

SMILES:

Fc1ccc(cc1)-c1nc(on1)C(=O)NCCNC(=O)c1ccc(F)cc1

InChI:

InChI=1/C18H14F2N4O3/c19-13-5-1-11(2-6-13)15-23-18(27-24-15)17(26)22-10-9-21-16(25)12-3-7-14(20)8-4-12/h1-8H,9-10H2,(H,21,25)(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.178 kcal/mol

Physical Properties
Molecular Weight: 372.331 g/mol	logS: -5.86029	SlogP: 2.1746	Reactive groups: 0

Topological Properties
Globularity: 0.00213601	Sterimol/B1: 2.37338	Sterimol/B2: 2.37785	Sterimol/B3: 2.73727
Sterimol/B4: 5.30798	Sterimol/L: 23.0135

Surface and Volume Properties
Accessible surface: 623.975	Positive charged surface: 318.853	Negative charged surface: 305.121	Volume: 319.375
Hydrophobic surface: 474.426	Hydrophilic surface: 149.549

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.