MMsINC Database Search


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MMsINC code: MMs00509671

Type: Neutral
Formula: C₁₇H₁₃Cl₂FN₂O₂

SMILES:

Clc1cc(NC(=O)C2CC(=O)N(C2)c2ccc(F)cc2)cc(Cl)c1

InChI:

InChI=1/C17H13Cl2FN2O2/c18-11-6-12(19)8-14(7-11)21-17(24)10-5-16(23)22(9-10)15-3-1-13(20)2-4-15/h1-4,6-8,10H,5,9H2,(H,21,24)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7285 kcal/mol

Physical Properties
Molecular Weight: 367.207 g/mol	logS: -5.02821	SlogP: 4.1241	Reactive groups: 0

Topological Properties
Globularity: 0.0887741	Sterimol/B1: 2.82445	Sterimol/B2: 4.86814	Sterimol/B3: 5.20763
Sterimol/B4: 5.57892	Sterimol/L: 17.2698

Surface and Volume Properties
Accessible surface: 576.721	Positive charged surface: 248.149	Negative charged surface: 328.572	Volume: 304.875
Hydrophobic surface: 510.843	Hydrophilic surface: 65.878

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.