MMsINC Database Search


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MMsINC code: MMs02610853

Type: Neutral
Formula: C₁₈H₁₅FN₄

SMILES:

Fc1ccc(cc1)-c1nc(nc(NC2CC2)c1)-c1ncccc1

InChI:

InChI=1/C18H15FN4/c19-13-6-4-12(5-7-13)16-11-17(21-14-8-9-14)23-18(22-16)15-3-1-2-10-20-15/h1-7,10-11,14H,8-9H2,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3651 kcal/mol

Physical Properties
Molecular Weight: 306.344 g/mol	logS: -5.03432	SlogP: 3.919	Reactive groups: 0

Topological Properties
Globularity: 0.0188465	Sterimol/B1: 2.72807	Sterimol/B2: 2.91064	Sterimol/B3: 5.73878
Sterimol/B4: 7.76099	Sterimol/L: 14.4002

Surface and Volume Properties
Accessible surface: 562.941	Positive charged surface: 321.665	Negative charged surface: 235.74	Volume: 294.75
Hydrophobic surface: 444.195	Hydrophilic surface: 118.746

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.