MMsINC Database Search


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MMsINC code: MMs01770340

Type: Neutral
Formula: C₁₈H₁₃ClFN₅

SMILES:

Clc1ccc(cc1)Cn1ncc2c1ncnc2Nc1ccc(F)cc1

InChI:

InChI=1/C18H13ClFN5/c19-13-3-1-12(2-4-13)10-25-18-16(9-23-25)17(21-11-22-18)24-15-7-5-14(20)6-8-15/h1-9,11H,10H2,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4231 kcal/mol

Physical Properties
Molecular Weight: 353.788 g/mol	logS: -5.95772	SlogP: 4.6771	Reactive groups: 0

Topological Properties
Globularity: 0.0688471	Sterimol/B1: 3.6118	Sterimol/B2: 3.9131	Sterimol/B3: 4.37834
Sterimol/B4: 5.31847	Sterimol/L: 17.3578

Surface and Volume Properties
Accessible surface: 585.886	Positive charged surface: 322.672	Negative charged surface: 258.043	Volume: 310.5
Hydrophobic surface: 504.422	Hydrophilic surface: 81.464

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.