MMsINC Database Search


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MMsINC code: MMs00852736

Type: Neutral
Formula: C₁₃H₁₅ClFN₃O₂

SMILES:

Clc1cc(F)ccc1CN1CCN(CC(=O)NC)C1=O

InChI:

InChI=1/C13H15ClFN3O2/c1-16-12(19)8-18-5-4-17(13(18)20)7-9-2-3-10(15)6-11(9)14/h2-3,6H,4-5,7-8H2,1H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4644 kcal/mol

Physical Properties
Molecular Weight: 299.733 g/mol	logS: -2.51093	SlogP: 1.7291	Reactive groups: 0

Topological Properties
Globularity: 0.0829058	Sterimol/B1: 3.32343	Sterimol/B2: 3.74747	Sterimol/B3: 3.90813
Sterimol/B4: 5.19126	Sterimol/L: 15.8386

Surface and Volume Properties
Accessible surface: 502.537	Positive charged surface: 333.077	Negative charged surface: 169.459	Volume: 262.25
Hydrophobic surface: 410.892	Hydrophilic surface: 91.645

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.