MMsINC Database Search


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MMsINC code: MMs00200352

Type: Neutral
Formula: C₂₀H₁₆FN₅O

SMILES:

Fc1ccc(cc1)-c1n[nH]c(c1)C(=O)N\N=C\c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C20H16FN5O/c1-12-16(15-4-2-3-5-17(15)23-12)11-22-26-20(27)19-10-18(24-25-19)13-6-8-14(21)9-7-13/h2-11,23H,1H3,(H,24,25)(H,26,27)/b22-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.932 kcal/mol

Physical Properties
Molecular Weight: 361.38 g/mol	logS: -5.42056	SlogP: 3.76942	Reactive groups: 0

Topological Properties
Globularity: 0.00117845	Sterimol/B1: 2.09742	Sterimol/B2: 2.35774	Sterimol/B3: 2.5118
Sterimol/B4: 7.3383	Sterimol/L: 21.8539

Surface and Volume Properties
Accessible surface: 633.332	Positive charged surface: 334.434	Negative charged surface: 293.083	Volume: 333.5
Hydrophobic surface: 470.031	Hydrophilic surface: 163.301

Pharmacophoric Properties
Hydrogen bond donors: 4	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.