MMsINC Database Search


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MMsINC code: MMs00170247

Type: Neutral
Formula: C₁₉H₁₃FN₄O

SMILES:

Fc1ccccc1C(=O)Nc1cc2nc([nH]c2cc1)-c1ncccc1

InChI:

InChI=1/C19H13FN4O/c20-14-6-2-1-5-13(14)19(25)22-12-8-9-15-17(11-12)24-18(23-15)16-7-3-4-10-21-16/h1-11H,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1236 kcal/mol

Physical Properties
Molecular Weight: 332.338 g/mol	logS: -5.46587	SlogP: 4.0163	Reactive groups: 0

Topological Properties
Globularity: 0.00929133	Sterimol/B1: 2.097	Sterimol/B2: 3.37408	Sterimol/B3: 4.84366
Sterimol/B4: 5.0184	Sterimol/L: 19.4241

Surface and Volume Properties
Accessible surface: 570.585	Positive charged surface: 326.512	Negative charged surface: 244.073	Volume: 303.25
Hydrophobic surface: 481.869	Hydrophilic surface: 88.716

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.