MMsINC Database Search


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MMsINC code: MMs00349150

Type: Neutral
Formula: C₁₈H₁₄ClN₃O₂

SMILES:

Clc1cc(cc(OC)c1OC)\C=C(/C#N)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H14ClN3O2/c1-23-16-9-11(8-13(19)17(16)24-2)7-12(10-20)18-21-14-5-3-4-6-15(14)22-18/h3-9H,1-2H3,(H,21,22)/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7954 kcal/mol

Physical Properties
Molecular Weight: 339.782 g/mol	logS: -5.10569	SlogP: 4.29768	Reactive groups: 0

Topological Properties
Globularity: 0.0327606	Sterimol/B1: 2.14856	Sterimol/B2: 2.74815	Sterimol/B3: 4.09417
Sterimol/B4: 8.26277	Sterimol/L: 18.1106

Surface and Volume Properties
Accessible surface: 581.348	Positive charged surface: 348.195	Negative charged surface: 233.153	Volume: 311.875
Hydrophobic surface: 478.629	Hydrophilic surface: 102.719

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.