MMsINC Database Search


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MMsINC code: MMs00974100

Type: Neutral
Formula: C₂₀H₁₅ClFN₃O

SMILES:

Clc1ccc(nc1)N1C(Nc2cc(F)c(cc2)C)c2c(cccc2)C1=O

InChI:

InChI=1/C20H15ClFN3O/c1-12-6-8-14(10-17(12)22)24-19-15-4-2-3-5-16(15)20(26)25(19)18-9-7-13(21)11-23-18/h2-11,19,24H,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0733 kcal/mol

Physical Properties
Molecular Weight: 367.811 g/mol	logS: -5.08567	SlogP: 5.04912	Reactive groups: 0

Topological Properties
Globularity: 0.0814006	Sterimol/B1: 3.12407	Sterimol/B2: 3.20128	Sterimol/B3: 4.29855
Sterimol/B4: 9.65341	Sterimol/L: 14.8197

Surface and Volume Properties
Accessible surface: 581.312	Positive charged surface: 301.111	Negative charged surface: 280.201	Volume: 328.5
Hydrophobic surface: 515.015	Hydrophilic surface: 66.297

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.