MMsINC Database Search


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MMsINC code: MMs00293905

Type: Neutral
Formula: C₁₉H₁₄ClN₃O

SMILES:

Clc1cc(\C=C(/C#N)\c2[nH]c3c(n2)cccc3)c(OCC=C)cc1

InChI:

InChI=1/C19H14ClN3O/c1-2-9-24-18-8-7-15(20)11-13(18)10-14(12-21)19-22-16-5-3-4-6-17(16)23-19/h2-8,10-11H,1,9H2,(H,22,23)/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5841 kcal/mol

Physical Properties
Molecular Weight: 335.794 g/mol	logS: -5.55154	SlogP: 4.84528	Reactive groups: 0

Topological Properties
Globularity: 0.024402	Sterimol/B1: 2.5285	Sterimol/B2: 2.96798	Sterimol/B3: 3.14657
Sterimol/B4: 10.8891	Sterimol/L: 15.6454

Surface and Volume Properties
Accessible surface: 599.594	Positive charged surface: 293.634	Negative charged surface: 305.96	Volume: 312.75
Hydrophobic surface: 449.426	Hydrophilic surface: 150.168

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.