MMsINC Database Search


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MMsINC code: MMs02610455

Type: Neutral
Formula: C₁₈H₁₄FN₃O₂

SMILES:

Fc1ccc(cc1)-c1cnc(Oc2ccc(NC(=O)C)cc2)nc1

InChI:

InChI=1/C18H14FN3O2/c1-12(23)22-16-6-8-17(9-7-16)24-18-20-10-14(11-21-18)13-2-4-15(19)5-3-13/h2-11H,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3565 kcal/mol

Physical Properties
Molecular Weight: 323.327 g/mol	logS: -5.603	SlogP: 4.0334	Reactive groups: 0

Topological Properties
Globularity: 0.0323314	Sterimol/B1: 3.25333	Sterimol/B2: 3.37393	Sterimol/B3: 3.84765
Sterimol/B4: 5.84358	Sterimol/L: 18.7949

Surface and Volume Properties
Accessible surface: 567.832	Positive charged surface: 320.201	Negative charged surface: 236.816	Volume: 297.625
Hydrophobic surface: 488.894	Hydrophilic surface: 78.938

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.