MMsINC Database Search


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MMsINC code: MMs00705489

Type: Neutral
Formula: C₁₇H₁₉ClFN₅O₃

SMILES:

Clc1cccc(F)c1Cn1c2c(nc1NCCOC)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C17H19ClFN5O3/c1-22-14-13(15(25)23(2)17(22)26)24(16(21-14)20-7-8-27-3)9-10-11(18)5-4-6-12(10)19/h4-6H,7-9H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.2939 kcal/mol

Physical Properties
Molecular Weight: 395.822 g/mol	logS: -4.02634	SlogP: 2.6904	Reactive groups: 0

Topological Properties
Globularity: 0.104469	Sterimol/B1: 2.31934	Sterimol/B2: 2.34465	Sterimol/B3: 4.89756
Sterimol/B4: 10.1831	Sterimol/L: 15.472

Surface and Volume Properties
Accessible surface: 596.475	Positive charged surface: 450.972	Negative charged surface: 145.502	Volume: 339.5
Hydrophobic surface: 493.697	Hydrophilic surface: 102.778

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.