MMsINC Database Search


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MMsINC code: MMs03185058

Type: Neutral
Formula: C₂₀H₁₈FN₅

SMILES:

Fc1ccc(cc1)-c1c2n(nc1C)C(NCc1cccnc1)=CC(=N2)C

InChI:

InChI=1/C20H18FN5/c1-13-10-18(23-12-15-4-3-9-22-11-15)26-20(24-13)19(14(2)25-26)16-5-7-17(21)8-6-16/h3-11,23H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.982 kcal/mol

Physical Properties
Molecular Weight: 347.397 g/mol	logS: -4.57681	SlogP: 4.35322	Reactive groups: 0

Topological Properties
Globularity: 0.0535192	Sterimol/B1: 1.99611	Sterimol/B2: 3.162	Sterimol/B3: 4.05791
Sterimol/B4: 9.33316	Sterimol/L: 18.6448

Surface and Volume Properties
Accessible surface: 625.474	Positive charged surface: 394.148	Negative charged surface: 231.326	Volume: 331.25
Hydrophobic surface: 566.059	Hydrophilic surface: 59.415

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.