MMsINC Database Search


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MMsINC code: MMs02610819

Type: Neutral
Formula: C₁₈H₁₅ClFN₃

SMILES:

Clc1ccc(cc1)CNc1nc(nc(c1)-c1ccc(F)cc1)C

InChI:

InChI=1/C18H15ClFN3/c1-12-22-17(14-4-8-16(20)9-5-14)10-18(23-12)21-11-13-2-6-15(19)7-3-13/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)=45.5007 kcal/mol

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

Topological Properties
Globularity: 0.046178	Sterimol/B1: 2.08622	Sterimol/B2: 3.61714	Sterimol/B3: 3.61945
Sterimol/B4: 9.57623	Sterimol/L: 18.0417

Surface and Volume Properties
Accessible surface: 585.949	Positive charged surface: 288.206	Negative charged surface: 292.151	Volume: 304.625
Hydrophobic surface: 519.473	Hydrophilic surface: 66.476

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.