MMsINC Database Search


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MMsINC code: MMs00473271

Type: Neutral
Formula: C₁₈H₁₈FN₃O

SMILES:

Fc1cc(ccc1)C(=O)NC(C(C)C)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H18FN3O/c1-11(2)16(17-20-14-8-3-4-9-15(14)21-17)22-18(23)12-6-5-7-13(19)10-12/h3-11,16H,1-2H3,(H,20,21)(H,22,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7928 kcal/mol

Physical Properties
Molecular Weight: 311.36 g/mol	logS: -4.57616	SlogP: 3.9246	Reactive groups: 0

Topological Properties
Globularity: 0.0681076	Sterimol/B1: 2.18808	Sterimol/B2: 3.78502	Sterimol/B3: 4.99978
Sterimol/B4: 6.89966	Sterimol/L: 16.2933

Surface and Volume Properties
Accessible surface: 553.854	Positive charged surface: 304.07	Negative charged surface: 249.784	Volume: 299
Hydrophobic surface: 462.565	Hydrophilic surface: 91.289

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.