MMsINC Database Search


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MMsINC code: MMs00170246

Type: Neutral
Formula: C₁₉H₁₃FN₄O

SMILES:

Fc1ccccc1C(=O)Nc1cc2nc([nH]c2cc1)-c1cccnc1

InChI:

InChI=1/C19H13FN4O/c20-15-6-2-1-5-14(15)19(25)22-13-7-8-16-17(10-13)24-18(23-16)12-4-3-9-21-11-12/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)=83.3079 kcal/mol

Physical Properties
Molecular Weight: 332.338 g/mol	logS: -5.49707	SlogP: 4.0163	Reactive groups: 0

Topological Properties
Globularity: 0.00959444	Sterimol/B1: 2.097	Sterimol/B2: 3.37863	Sterimol/B3: 4.87115
Sterimol/B4: 4.98287	Sterimol/L: 19.4399

Surface and Volume Properties
Accessible surface: 567.241	Positive charged surface: 334.945	Negative charged surface: 232.296	Volume: 303.875
Hydrophobic surface: 482.128	Hydrophilic surface: 85.113

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.