MMsINC Database Search


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MMsINC code: MMs02610913

Type: Neutral
Formula: C₁₈H₁₅ClFN₃

SMILES:

Clc1ccc(cc1)CNc1nc(nc(c1)-c1ccccc1F)C

InChI:

InChI=1/C18H15ClFN3/c1-12-22-17(15-4-2-3-5-16(15)20)10-18(23-12)21-11-13-6-8-14(19)9-7-13/h2-10H,11H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2664 kcal/mol

Physical Properties
Molecular Weight: 327.79 g/mol	logS: -5.5801	SlogP: 5.12302	Reactive groups: 0

Topological Properties
Globularity: 0.046646	Sterimol/B1: 2.08517	Sterimol/B2: 3.53819	Sterimol/B3: 3.70551
Sterimol/B4: 9.5802	Sterimol/L: 18.0354

Surface and Volume Properties
Accessible surface: 579.013	Positive charged surface: 295.838	Negative charged surface: 278.308	Volume: 303.5
Hydrophobic surface: 513.388	Hydrophilic surface: 65.625

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.