MMsINC Database Search


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MMsINC code: MMs00874165

Type: Neutral
Formula: C₁₈H₁₄FN₃O

SMILES:

Fc1ccc(cc1)-c1nc(N)c(C#N)c(-c2oc(cc2)C)c1C

InChI:

InChI=1/C18H14FN3O/c1-10-3-8-15(23-10)16-11(2)17(22-18(21)14(16)9-20)12-4-6-13(19)7-5-12/h3-8H,1-2H3,(H2,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8687 kcal/mol

Physical Properties
Molecular Weight: 307.328 g/mol	logS: -5.66766	SlogP: 4.21842	Reactive groups: 0

Topological Properties
Globularity: 0.0612567	Sterimol/B1: 2.18079	Sterimol/B2: 2.39563	Sterimol/B3: 4.21852
Sterimol/B4: 8.1705	Sterimol/L: 14.8009

Surface and Volume Properties
Accessible surface: 545.793	Positive charged surface: 296.655	Negative charged surface: 246.378	Volume: 288.625
Hydrophobic surface: 401.245	Hydrophilic surface: 144.548

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.