MMsINC Database Search


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MMsINC code: MMs00842819

Type: Neutral
Formula: C₁₉H₁₈FN₃O₂

SMILES:

Fc1ccc(cc1)CNC(=O)CN1N=C(CCC1=O)c1ccccc1

InChI:

InChI=1/C19H18FN3O2/c20-16-8-6-14(7-9-16)12-21-18(24)13-23-19(25)11-10-17(22-23)15-4-2-1-3-5-15/h1-9H,10-13H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5544 kcal/mol

Physical Properties
Molecular Weight: 339.37 g/mol	logS: -4.11119	SlogP: 2.735	Reactive groups: 0

Topological Properties
Globularity: 0.0253758	Sterimol/B1: 2.76791	Sterimol/B2: 3.06446	Sterimol/B3: 3.35698
Sterimol/B4: 8.06756	Sterimol/L: 18.9992

Surface and Volume Properties
Accessible surface: 611.625	Positive charged surface: 355.748	Negative charged surface: 255.877	Volume: 318.5
Hydrophobic surface: 511.913	Hydrophilic surface: 99.712

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.