MMsINC Database Search


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MMsINC code: MMs02046076

Type: Neutral
Formula: C₁₉H₁₅ClFN₅

SMILES:

Clc1cc(-n2ncc3c2ncnc3NCc2ccc(F)cc2)c(cc1)C

InChI:

InChI=1/C19H15ClFN5/c1-12-2-5-14(20)8-17(12)26-19-16(10-25-26)18(23-11-24-19)22-9-13-3-6-15(21)7-4-13/h2-8,10-11H,9H2,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1282 kcal/mol

Physical Properties
Molecular Weight: 367.815 g/mol	logS: -6.11819	SlogP: 4.79492	Reactive groups: 0

Topological Properties
Globularity: 0.0449138	Sterimol/B1: 2.07949	Sterimol/B2: 3.06279	Sterimol/B3: 4.23676
Sterimol/B4: 7.32081	Sterimol/L: 18.6545

Surface and Volume Properties
Accessible surface: 621.303	Positive charged surface: 342.141	Negative charged surface: 273.796	Volume: 329.125
Hydrophobic surface: 541.366	Hydrophilic surface: 79.937

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.