MMsINC Database Search


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MMsINC code: MMs00852439

Type: Neutral
Formula: C₁₇H₁₄ClFN₂O

SMILES:

Clc1cccc(F)c1C(=O)NCCn1c2c(cccc2)cc1

InChI:

InChI=1/C17H14ClFN2O/c18-13-5-3-6-14(19)16(13)17(22)20-9-11-21-10-8-12-4-1-2-7-15(12)21/h1-8,10H,9,11H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4347 kcal/mol

Physical Properties
Molecular Weight: 316.763 g/mol	logS: -4.53853	SlogP: 4.1302	Reactive groups: 0

Topological Properties
Globularity: 0.02735	Sterimol/B1: 3.15892	Sterimol/B2: 3.33159	Sterimol/B3: 3.52259
Sterimol/B4: 6.2266	Sterimol/L: 16.8212

Surface and Volume Properties
Accessible surface: 556.386	Positive charged surface: 264.454	Negative charged surface: 286.088	Volume: 287.875
Hydrophobic surface: 500.415	Hydrophilic surface: 55.971

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.