MMsINC Database Search


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MMsINC code: MMs02610806

Type: Neutral
Formula: C₁₈H₁₆FN₃O

SMILES:

Fc1ccc(cc1)-c1nc(nc(Nc2ccc(OC)cc2)c1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8262 kcal/mol

Physical Properties
Molecular Weight: 309.344 g/mol	logS: -4.95215	SlogP: 4.34332	Reactive groups: 0

Topological Properties
Globularity: 0.0163192	Sterimol/B1: 1.98577	Sterimol/B2: 2.38028	Sterimol/B3: 3.44197
Sterimol/B4: 7.70693	Sterimol/L: 18.9542

Surface and Volume Properties
Accessible surface: 559.128	Positive charged surface: 342.823	Negative charged surface: 211.647	Volume: 296.25
Hydrophobic surface: 500.008	Hydrophilic surface: 59.12

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.