MMsINC Database Search


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MMsINC code: MMs01968708

Type: Neutral
Formula: C₁₈H₁₆FN₃O₂

SMILES:

Fc1ccccc1C(=O)NNC(=O)c1cc2c([nH]c(C)c2C)cc1

InChI:

InChI=1/C18H16FN3O2/c1-10-11(2)20-16-8-7-12(9-14(10)16)17(23)21-22-18(24)13-5-3-4-6-15(13)19/h3-9,20H,1-2H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9642 kcal/mol

Physical Properties
Molecular Weight: 325.343 g/mol	logS: -4.64214	SlogP: 2.99864	Reactive groups: 0

Topological Properties
Globularity: 0.00307386	Sterimol/B1: 2.03774	Sterimol/B2: 2.51226	Sterimol/B3: 2.52852
Sterimol/B4: 6.85553	Sterimol/L: 19.2871

Surface and Volume Properties
Accessible surface: 578.819	Positive charged surface: 305.835	Negative charged surface: 267.179	Volume: 302.5
Hydrophobic surface: 454.089	Hydrophilic surface: 124.73

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.