MMsINC Database Search


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MMsINC code: MMs00434415

Type: Neutral
Formula: C₁₈H₁₆FN₃O

SMILES:

Fc1ccc(cc1)\C=N\Nc1cc(nc2c1cc(OC)cc2)C

InChI:

InChI=1/C18H16FN3O/c1-12-9-18(16-10-15(23-2)7-8-17(16)21-12)22-20-11-13-3-5-14(19)6-4-13/h3-11H,1-2H3,(H,21,22)/b20-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1825 kcal/mol

Physical Properties
Molecular Weight: 309.344 g/mol	logS: -4.2542	SlogP: 4.13692	Reactive groups: 0

Topological Properties
Globularity: 0.00459479	Sterimol/B1: 2.11377	Sterimol/B2: 2.37459	Sterimol/B3: 2.5119
Sterimol/B4: 9.4498	Sterimol/L: 17.2897

Surface and Volume Properties
Accessible surface: 571.7	Positive charged surface: 344.385	Negative charged surface: 221.723	Volume: 296.625
Hydrophobic surface: 510.405	Hydrophilic surface: 61.295

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.