MMsINC Database Search


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MMsINC code: MMs00167367

Type: Neutral
Formula: C₂₀H₂₁FN₆O₂

SMILES:

Fc1ccc(cc1)C(=O)Nc1ccccc1-c1nn(nn1)CC(=O)NC(C)(C)C

InChI:

InChI=1/C20H21FN6O2/c1-20(2,3)23-17(28)12-27-25-18(24-26-27)15-6-4-5-7-16(15)22-19(29)13-8-10-14(21)11-9-13/h4-11H,12H2,1-3H3,(H,22,29)(H,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.845 kcal/mol

Physical Properties
Molecular Weight: 396.426 g/mol	logS: -5.3343	SlogP: 2.9126	Reactive groups: 0

Topological Properties
Globularity: 0.0668067	Sterimol/B1: 2.82119	Sterimol/B2: 4.80584	Sterimol/B3: 5.1112
Sterimol/B4: 9.11854	Sterimol/L: 17.1377

Surface and Volume Properties
Accessible surface: 668.387	Positive charged surface: 384.935	Negative charged surface: 283.452	Volume: 363.875
Hydrophobic surface: 509.072	Hydrophilic surface: 159.315

Pharmacophoric Properties
Hydrogen bond donors: 2	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.