MMsINC Database Search


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MMsINC code: MMs01704396

Type: Neutral
Formula: C₁₉H₁₆FN₃O₂

SMILES:

Fc1cc(NC(=O)CN(C(=O)c2nc3c(cc2)cccc3)C)ccc1

InChI:

InChI=1/C19H16FN3O2/c1-23(12-18(24)21-15-7-4-6-14(20)11-15)19(25)17-10-9-13-5-2-3-8-16(13)22-17/h2-11H,12H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.547 kcal/mol

Physical Properties
Molecular Weight: 337.354 g/mol	logS: -4.45789	SlogP: 3.0846	Reactive groups: 0

Topological Properties
Globularity: 0.0635507	Sterimol/B1: 2.19392	Sterimol/B2: 3.36014	Sterimol/B3: 4.05467
Sterimol/B4: 6.11778	Sterimol/L: 18.6228

Surface and Volume Properties
Accessible surface: 578.34	Positive charged surface: 332.658	Negative charged surface: 240.427	Volume: 311.375
Hydrophobic surface: 492.659	Hydrophilic surface: 85.681

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.