MMsINC Database Search


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MMsINC code: MMs01396058

Type: Neutral
Formula: C₁₇H₁₃ClN₂O

SMILES:

Clc1cc(ccc1)CNC(=O)c1nc2c(cc1)cccc2

InChI:

InChI=1/C17H13ClN2O/c18-14-6-3-4-12(10-14)11-19-17(21)16-9-8-13-5-1-2-7-15(13)20-16/h1-10H,11H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3004 kcal/mol

Physical Properties
Molecular Weight: 296.757 g/mol	logS: -4.77466	SlogP: 4.0846	Reactive groups: 0

Topological Properties
Globularity: 0.0557134	Sterimol/B1: 3.36914	Sterimol/B2: 3.69166	Sterimol/B3: 4.66335
Sterimol/B4: 6.51157	Sterimol/L: 15.2288

Surface and Volume Properties
Accessible surface: 541.619	Positive charged surface: 260.557	Negative charged surface: 275.526	Volume: 278.875
Hydrophobic surface: 471.958	Hydrophilic surface: 69.661

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.