MMsINC Database Search


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MMsINC code: MMs00779001

Type: Neutral
Formula: C₂₀H₁₇ClFN₃O₃

SMILES:

Clc1ccc(NC(=O)CC2N(CC=C)C(=O)N(C2=O)c2ccc(F)cc2)cc1

InChI:

InChI=1/C20H17ClFN3O3/c1-2-11-24-17(12-18(26)23-15-7-3-13(21)4-8-15)19(27)25(20(24)28)16-9-5-14(22)6-10-16/h2-10,17H,1,11-12H2,(H,23,26)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1417 kcal/mol

Physical Properties
Molecular Weight: 401.825 g/mol	logS: -5.15621	SlogP: 3.8311	Reactive groups: 0

Topological Properties
Globularity: 0.0776376	Sterimol/B1: 2.097	Sterimol/B2: 3.00428	Sterimol/B3: 4.56997
Sterimol/B4: 11.0274	Sterimol/L: 17.5584

Surface and Volume Properties
Accessible surface: 640.745	Positive charged surface: 316.963	Negative charged surface: 323.782	Volume: 350.875
Hydrophobic surface: 504.234	Hydrophilic surface: 136.511

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.