MMsINC Database Search


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MMsINC code: MMs01644901

Type: Neutral
Formula: C₁₈H₁₆FN₃O₂

SMILES:

Fc1ccc(cc1)\C=C\C(=O)N(CCO)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H16FN3O2/c19-14-8-5-13(6-9-14)7-10-17(24)22(11-12-23)18-20-15-3-1-2-4-16(15)21-18/h1-10,23H,11-12H2,(H,20,21)/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9435 kcal/mol

Physical Properties
Molecular Weight: 325.343 g/mol	logS: -4.86858	SlogP: 2.7407	Reactive groups: 0

Topological Properties
Globularity: 0.0213086	Sterimol/B1: 2.80984	Sterimol/B2: 2.95965	Sterimol/B3: 3.53412
Sterimol/B4: 6.55683	Sterimol/L: 18.586

Surface and Volume Properties
Accessible surface: 575.575	Positive charged surface: 334.739	Negative charged surface: 240.836	Volume: 300.875
Hydrophobic surface: 478.037	Hydrophilic surface: 97.538

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.