MMsINC Database Search


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MMsINC code: MMs00242527

Type: Neutral
Formula: C₂₀H₁₉FN₆O

SMILES:

Fc1ccccc1Cn1nnc2c1ncnc2NCCc1ccc(OC)cc1

InChI:

InChI=1/C20H19FN6O/c1-28-16-8-6-14(7-9-16)10-11-22-19-18-20(24-13-23-19)27(26-25-18)12-15-4-2-3-5-17(15)21/h2-9,13H,10-12H2,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2898 kcal/mol

Physical Properties
Molecular Weight: 378.411 g/mol	logS: -4.76838	SlogP: 3.33827	Reactive groups: 0

Topological Properties
Globularity: 0.0454442	Sterimol/B1: 2.8893	Sterimol/B2: 3.88031	Sterimol/B3: 4.48881
Sterimol/B4: 5.7944	Sterimol/L: 20.6274

Surface and Volume Properties
Accessible surface: 654.213	Positive charged surface: 436.406	Negative charged surface: 217.806	Volume: 351.5
Hydrophobic surface: 508.815	Hydrophilic surface: 145.398

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.