MMsINC Database Search


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MMsINC code: MMs01005977

Type: Neutral
Formula: C₂₀H₁₈FN₅O

SMILES:

Fc1ccc(NC(=O)CCC=2C(=Nc3n(nc4ncccc34)C=2C)C)cc1

InChI:

InChI=1/C20H18FN5O/c1-12-16(9-10-18(27)24-15-7-5-14(21)6-8-15)13(2)26-20(23-12)17-4-3-11-22-19(17)25-26/h3-8,11H,9-10H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.888 kcal/mol

Physical Properties
Molecular Weight: 363.396 g/mol	logS: -5.1072	SlogP: 4.3263	Reactive groups: 0

Topological Properties
Globularity: 0.0390592	Sterimol/B1: 2.14358	Sterimol/B2: 2.21606	Sterimol/B3: 4.68069
Sterimol/B4: 6.9686	Sterimol/L: 20.478

Surface and Volume Properties
Accessible surface: 622.414	Positive charged surface: 350.849	Negative charged surface: 265.478	Volume: 336.125
Hydrophobic surface: 515.962	Hydrophilic surface: 106.452

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.