MMsINC Database Search


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MMsINC code: MMs03106329

Type: Neutral
Formula: C₂₀H₁₆FN₅O

SMILES:

Fc1ccc(cc1)C1=Nc2c(nc(nc2)NCC)N(C1=O)c1ccccc1

InChI:

InChI=1/C20H16FN5O/c1-2-22-20-23-12-16-18(25-20)26(15-6-4-3-5-7-15)19(27)17(24-16)13-8-10-14(21)11-9-13/h3-12H,2H2,1H3,(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2183 kcal/mol

Physical Properties
Molecular Weight: 361.38 g/mol	logS: -5.91173	SlogP: 3.8466	Reactive groups: 0

Topological Properties
Globularity: 0.0456872	Sterimol/B1: 3.31039	Sterimol/B2: 3.40779	Sterimol/B3: 3.60265
Sterimol/B4: 8.97035	Sterimol/L: 17.6779

Surface and Volume Properties
Accessible surface: 613.831	Positive charged surface: 387.759	Negative charged surface: 226.072	Volume: 330
Hydrophobic surface: 513.792	Hydrophilic surface: 100.039

Pharmacophoric Properties
Hydrogen bond donors: 1	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.