MMsINC Database Search


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MMsINC code: MMs00954508

Type: Neutral
Formula: C₂₁H₁₇ClFN₃O₂

SMILES:

Clc1cc(F)ccc1CNC(=O)C=1c2c(n(c3c2cccc3)C)C(=O)N(C=1)C

InChI:

InChI=1/C21H17ClFN3O2/c1-25-11-15(20(27)24-10-12-7-8-13(23)9-16(12)22)18-14-5-3-4-6-17(14)26(2)19(18)21(25)28/h3-9,11H,10H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8273 kcal/mol

Physical Properties
Molecular Weight: 397.837 g/mol	logS: -5.13615	SlogP: 4.3393	Reactive groups: 0

Topological Properties
Globularity: 0.0401977	Sterimol/B1: 2.00909	Sterimol/B2: 3.27282	Sterimol/B3: 4.8518
Sterimol/B4: 10.0537	Sterimol/L: 17.0594

Surface and Volume Properties
Accessible surface: 628.622	Positive charged surface: 347.659	Negative charged surface: 275.242	Volume: 353.375
Hydrophobic surface: 564.685	Hydrophilic surface: 63.937

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.