MMsINC Database Search


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MMsINC code: MMs03809064

Type: Neutral
Formula: C₂₀H₂₂FN₅O

SMILES:

FCCNc1cccnc1N1CCN(CC1)C(=O)c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C20H22FN5O/c21-7-9-22-17-6-3-8-23-19(17)25-10-12-26(13-11-25)20(27)18-14-15-4-1-2-5-16(15)24-18/h1-6,8,14,22,24H,7,9-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.964 kcal/mol

Physical Properties
Molecular Weight: 367.428 g/mol	logS: -2.9117	SlogP: 2.9067	Reactive groups: 1

Topological Properties
Globularity: 0.101067	Sterimol/B1: 2.93865	Sterimol/B2: 4.80813	Sterimol/B3: 5.507
Sterimol/B4: 5.6981	Sterimol/L: 17.0517

Surface and Volume Properties
Accessible surface: 637.057	Positive charged surface: 427.62	Negative charged surface: 203.754	Volume: 346.875
Hydrophobic surface: 524.874	Hydrophilic surface: 112.183

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.