MMsINC Database Search


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MMsINC code: MMs01165997

Type: Neutral
Formula: C₁₉H₁₇ClFN₃O

SMILES:

Clc1cc(-n2nc(cc2C(=O)NC(C)C)-c2ccccc2F)ccc1

InChI:

InChI=1/C19H17ClFN3O/c1-12(2)22-19(25)18-11-17(15-8-3-4-9-16(15)21)23-24(18)14-7-5-6-13(20)10-14/h3-12H,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7856 kcal/mol

Physical Properties
Molecular Weight: 357.816 g/mol	logS: -5.91671	SlogP: 4.47	Reactive groups: 0

Topological Properties
Globularity: 0.0566995	Sterimol/B1: 2.34321	Sterimol/B2: 3.54283	Sterimol/B3: 4.55166
Sterimol/B4: 10.2228	Sterimol/L: 15.0942

Surface and Volume Properties
Accessible surface: 608.211	Positive charged surface: 310.48	Negative charged surface: 297.73	Volume: 326.125
Hydrophobic surface: 525.392	Hydrophilic surface: 82.819

Pharmacophoric Properties
Hydrogen bond donors: 1	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.