MMsINC Database Search


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MMsINC code: MMs01343412

Type: Neutral
Formula: C₁₆H₁₅ClFN₃O

SMILES:

Clc1ncc(cc1)C(=O)N1CCN(CC1)c1ccc(F)cc1

InChI:

InChI=1/C16H15ClFN3O/c17-15-6-1-12(11-19-15)16(22)21-9-7-20(8-10-21)14-4-2-13(18)3-5-14/h1-6,11H,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.291 kcal/mol

Physical Properties
Molecular Weight: 319.767 g/mol	logS: -3.378	SlogP: 2.8365	Reactive groups: 0

Topological Properties
Globularity: 0.0664654	Sterimol/B1: 3.25957	Sterimol/B2: 3.82908	Sterimol/B3: 3.91429
Sterimol/B4: 5.27454	Sterimol/L: 16.6699

Surface and Volume Properties
Accessible surface: 526.595	Positive charged surface: 281.46	Negative charged surface: 245.135	Volume: 282.375
Hydrophobic surface: 458.005	Hydrophilic surface: 68.59

Pharmacophoric Properties
Hydrogen bond donors: 0	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.