MMsINC Database Search


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MMsINC code: MMs01066569

Type: Neutral
Formula: C₁₇H₁₃ClFN₃O

SMILES:

Clc1ccc(cc1)-c1n[nH]c(c1)C(=O)NCc1ccc(F)cc1

InChI:

InChI=1/C17H13ClFN3O/c18-13-5-3-12(4-6-13)15-9-16(22-21-15)17(23)20-10-11-1-7-14(19)8-2-11/h1-9H,10H2,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8379 kcal/mol

Physical Properties
Molecular Weight: 329.762 g/mol	logS: -5.31232	SlogP: 4.0656	Reactive groups: 0

Topological Properties
Globularity: 0.0316409	Sterimol/B1: 2.41989	Sterimol/B2: 4.04885	Sterimol/B3: 4.09067
Sterimol/B4: 4.81974	Sterimol/L: 19.7766

Surface and Volume Properties
Accessible surface: 570.633	Positive charged surface: 262.435	Negative charged surface: 308.198	Volume: 293
Hydrophobic surface: 457.127	Hydrophilic surface: 113.506

Pharmacophoric Properties
Hydrogen bond donors: 3	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.