MMsINC Database Search


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MMsINC code: MMs02046112

Type: Neutral
Formula: C₁₈H₁₄FN₅

SMILES:

Fc1ccc(Nc2ncnc3n(ncc23)-c2ccc(cc2)C)cc1

InChI:

InChI=1/C18H14FN5/c1-12-2-8-15(9-3-12)24-18-16(10-22-24)17(20-11-21-18)23-14-6-4-13(19)5-7-14/h2-11H,1H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1763 kcal/mol

Physical Properties
Molecular Weight: 319.343 g/mol	logS: -5.75331	SlogP: 4.00662	Reactive groups: 0

Topological Properties
Globularity: 0.0220028	Sterimol/B1: 2.82293	Sterimol/B2: 2.94424	Sterimol/B3: 3.6286
Sterimol/B4: 5.30738	Sterimol/L: 18.5148

Surface and Volume Properties
Accessible surface: 561.166	Positive charged surface: 336.679	Negative charged surface: 218.538	Volume: 295.5
Hydrophobic surface: 486.51	Hydrophilic surface: 74.656

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.