MMsINC Database Search


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MMsINC code: MMs02610989

Type: Neutral
Formula: C₁₈H₁₅FN₄

SMILES:

Fc1ccccc1-c1nc(nc(NC2CC2)c1)-c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1087 kcal/mol

Physical Properties
Molecular Weight: 306.344 g/mol	logS: -5.06552	SlogP: 3.919	Reactive groups: 0

Topological Properties
Globularity: 0.020485	Sterimol/B1: 2.68785	Sterimol/B2: 2.95326	Sterimol/B3: 3.51563
Sterimol/B4: 9.63346	Sterimol/L: 13.8274

Surface and Volume Properties
Accessible surface: 553.454	Positive charged surface: 338.717	Negative charged surface: 203.665	Volume: 293.75
Hydrophobic surface: 440.781	Hydrophilic surface: 112.673

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.