MMsINC Database Search


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MMsINC code: MMs00939147

Type: Neutral
Formula: C₂₀H₁₈FN₅O₃

SMILES:

Fc1ccccc1CN1C(=O)c2n(C)c(OCc3cccnc3)nc2N(C)C1=O

InChI:

InChI=1/C20H18FN5O3/c1-24-16-17(23-19(24)29-12-13-6-5-9-22-10-13)25(2)20(28)26(18(16)27)11-14-7-3-4-8-15(14)21/h3-10H,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.0596 kcal/mol

Physical Properties
Molecular Weight: 395.394 g/mol	logS: -3.91309	SlogP: 3.6374	Reactive groups: 0

Topological Properties
Globularity: 0.0800603	Sterimol/B1: 2.43968	Sterimol/B2: 2.49502	Sterimol/B3: 5.55798
Sterimol/B4: 7.86853	Sterimol/L: 18.6174

Surface and Volume Properties
Accessible surface: 640.218	Positive charged surface: 465.366	Negative charged surface: 174.852	Volume: 352.125
Hydrophobic surface: 537.373	Hydrophilic surface: 102.845

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.