MMsINC Database Search


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MMsINC code: MMs01583609

Type: Neutral
Formula: C₂₂H₁₆ClN₃O

SMILES:

Clc1ccccc1\C=C(/NC(=O)c1ccccc1)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C22H16ClN3O/c23-17-11-5-4-10-16(17)14-20(26-22(27)15-8-2-1-3-9-15)21-24-18-12-6-7-13-19(18)25-21/h1-14H,(H,24,25)(H,26,27)/b20-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.173 kcal/mol

Physical Properties
Molecular Weight: 373.843 g/mol	logS: -6.62399	SlogP: 5.1444	Reactive groups: 0

Topological Properties
Globularity: 0.0644887	Sterimol/B1: 3.47742	Sterimol/B2: 4.02041	Sterimol/B3: 6.39962
Sterimol/B4: 6.65862	Sterimol/L: 16.3412

Surface and Volume Properties
Accessible surface: 621.544	Positive charged surface: 314.224	Negative charged surface: 307.32	Volume: 348.875
Hydrophobic surface: 567.991	Hydrophilic surface: 53.553

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.