MMsINC Database Search


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MMsINC code: MMs02008224

Type: Neutral
Formula: C₂₀H₁₅FN₄O

SMILES:

Fc1ccccc1C(=O)Nc1cc(ccc1C)-c1nc2n(c1)C=CC=N2

InChI:

InChI=1/C20H15FN4O/c1-13-7-8-14(18-12-25-10-4-9-22-20(25)24-18)11-17(13)23-19(26)15-5-2-3-6-16(15)21/h2-12H,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.09 kcal/mol

Physical Properties
Molecular Weight: 346.365 g/mol	logS: -5.88372	SlogP: 4.43652	Reactive groups: 0

Topological Properties
Globularity: 0.0107929	Sterimol/B1: 2.3812	Sterimol/B2: 2.54515	Sterimol/B3: 2.78578
Sterimol/B4: 9.17497	Sterimol/L: 17.8067

Surface and Volume Properties
Accessible surface: 591.2	Positive charged surface: 327.429	Negative charged surface: 263.771	Volume: 319.5
Hydrophobic surface: 474.797	Hydrophilic surface: 116.403

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.